2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C30H26ClF4N7O3S — CID 176946890

IUPAC2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCCC1C(CCN2CCCOc3c(cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c3Cl)C2=O)CN1C(=O)n1cc(C(F)F)nn1
InChIInChI=1S/C30H26ClF4N7O3S/c1-2-21-14(12-41(21)30(44)42-13-20(27(34)35)38-39-42)6-8-40-7-3-9-45-25-16(29(40)43)10-19(33)23(24(25)31)15-4-5-18(32)26-22(15)17(11-36)28(37)46-26/h4-5,10,13-14,21,27H,2-3,6-9,12,37H2,1H3
InChIKeyJYLNEZNPQMZZDJ-UHFFFAOYSA-N
MW676.10 g/mol
LogP6.48
Rot. Bonds6

About 2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176946890) has the molecular formula C30H26ClF4N7O3S and a molecular weight of 676.10 g/mol. Its IUPAC name is 2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID176946890
Molecular FormulaC30H26ClF4N7O3S
Molecular Weight676.10 g/mol
Exact Mass675.14
IUPAC Name2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCCC1C(CCN2CCCOc3c(cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c3Cl)C2=O)CN1C(=O)n1cc(C(F)F)nn1
InChIInChI=1S/C30H26ClF4N7O3S/c1-2-21-14(12-41(21)30(44)42-13-20(27(34)35)38-39-42)6-8-40-7-3-9-45-25-16(29(40)43)10-19(33)23(24(25)31)15-4-5-18(32)26-22(15)17(11-36)28(37)46-26/h4-5,10,13-14,21,27H,2-3,6-9,12,37H2,1H3
InChIKeyJYLNEZNPQMZZDJ-UHFFFAOYSA-N
XLogP6.48
TPSA130.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.10
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile 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

N-[1-[[9-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-10-chloro-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5-yl]methyl]piperidin-4-yl]-3-cyclopropyl-N-propan-2-yl-1,2,4-triazole-1-carboxamide
CID 176946523
N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide
CID 176946587
2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170274385
2-amino-4-(6-chloro-4-fluoro-14-methyl-9-prop-2-enoyl-8-oxa-9,12,13,14-tetrazatricyclo[9.2.1.02,7]tetradeca-1(13),2,4,6,11-pentaen-5-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170270112
2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[[(2S,3R)-1-(3-fluoro-1,2,4-triazole-1-carbonyl)-2-(1-methylcyclopropyl)azetidin-3-yl]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
CID 172627769
2-amino-4-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-(2-methoxyethyl)-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169182697
4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile
CID 177366425
2-amino-7-fluoro-4-(16-fluoro-2-oxo-6-prop-2-enoyl-3,6,11,12,13-pentazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl)-1-benzothiophene-3-carbonitrile
CID 170258752
3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-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-13-yl]propanamide
CID 175983527
2-amino-4-[8-chloro-13-[[1-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]azetidin-3-yl]methyl]-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 172628059
7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-4,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene-2-carbonitrile
CID 176610808
2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
CID 170260673

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 176946890) is 2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCC1C(CCN2CCCOc3c(cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c3Cl)C2=O)CN1C(=O)n1cc(C(F)F)nn1.
What is the InChIKey of 2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is JYLNEZNPQMZZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF4N7O3S/c1-2-21-14(12-41(21)30(44)42-13-20(27(34)35)38-39-42)6-8-40-7-3-9-45-25-16(29(40)43)10-19(33)23(24(25)31)15-4-5-18(32)26-22(15)17(11-36)28(37)46-26/h4-5,10,13-14,21,27H,2-3,6-9,12,37H2,1H3.
What are the key properties of 2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 676.10 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[10-chloro-5-[2-[1-[4-(difluoromethyl)triazole-1-carbonyl]-2-ethylazetidin-3-yl]ethyl]-8-fluoro-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-9-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176946890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).