1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one

C30H31F2N5O3S — CID 169182779

IUPAC1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCOc1nc2c3c(c4c(c(F)c3n1)-c1ccc(F)c3sc(N)c(c13)C4)OC(C)CN2C1CCN(C(=O)CC(C)C)C1
InChIInChI=1S/C30H31F2N5O3S/c1-13(2)9-20(38)36-8-7-15(12-36)37-11-14(3)40-26-17-10-18-22-16(5-6-19(31)27(22)41-28(18)33)21(17)24(32)25-23(26)29(37)35-30(34-25)39-4/h5-6,13-15H,7-12,33H2,1-4H3
InChIKeyQMPVYKNACLNQBP-UHFFFAOYSA-N
MW579.67 g/mol
LogP5.52
Rot. Bonds4

About 1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one

1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 169182779) has the molecular formula C30H31F2N5O3S and a molecular weight of 579.67 g/mol. Its IUPAC name is 1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID169182779
Molecular FormulaC30H31F2N5O3S
Molecular Weight579.67 g/mol
Exact Mass579.21
IUPAC Name1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCOc1nc2c3c(c4c(c(F)c3n1)-c1ccc(F)c3sc(N)c(c13)C4)OC(C)CN2C1CCN(C(=O)CC(C)C)C1
InChIInChI=1S/C30H31F2N5O3S/c1-13(2)9-20(38)36-8-7-15(12-36)37-11-14(3)40-26-17-10-18-22-16(5-6-19(31)27(22)41-28(18)33)21(17)24(32)25-23(26)29(37)35-30(34-25)39-4/h5-6,13-15H,7-12,33H2,1-4H3
InChIKeyQMPVYKNACLNQBP-UHFFFAOYSA-N
XLogP5.52
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[[7-(2-amino-3-ethyl-7-fluoro-1-benzothiophen-4-yl)-12-ethyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169182471
2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169181243
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(1-propanoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766648
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole
CID 176664158
2-amino-7-fluoro-4-[6-fluoro-3-methoxy-11-(3-methylbutyl)-13-(oxolan-3-yl)-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;formic acid
CID 169182424
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 176663601
2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176663597
4-[4-(4-acetylpiperazin-1-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170768205
2-amino-4-[8-chloro-13-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176725023
2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176664083
6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile
CID 176664201
2-amino-7-fluoro-4-[8-fluoro-4-[[1-(2-hydroxyacetyl)pyrrolidin-3-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170766488

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one (CID 169182779) is 1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one is COc1nc2c3c(c4c(c(F)c3n1)-c1ccc(F)c3sc(N)c(c13)C4)OC(C)CN2C1CCN(C(=O)CC(C)C)C1.
What is the InChIKey of 1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is QMPVYKNACLNQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O3S/c1-13(2)9-20(38)36-8-7-15(12-36)37-11-14(3)40-26-17-10-18-22-16(5-6-19(31)27(22)41-28(18)33)21(17)24(32)25-23(26)29(37)35-30(34-25)39-4/h5-6,13-15H,7-12,33H2,1-4H3.
What are the key properties of 1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 579.67 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-amino-8,13-difluoro-16-methoxy-21-methyl-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-19-yl)pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 169182779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).