5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C41H44F3N7O5 — CID 175974642

IUPAC5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cc3n(n2)CCCN(c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)cc(F)c(OC)c24)C3)cc1
InChIInChI=1S/C41H44F3N7O5/c1-53-30-10-6-26(7-11-30)21-49(22-27-8-12-31(54-2)13-9-27)39(52)34-18-29-24-48(15-5-17-51(29)47-34)38-35-36(32(43)19-33(44)37(35)55-3)45-40(46-38)56-25-41-14-4-16-50(41)23-28(42)20-41/h6-13,18-19,28H,4-5,14-17,20-25H2,1-3H3/t28-,41+/m1/s1
InChIKeyIOXCOFQKWPEKAX-PWOCEFKDSA-N
MW771.84 g/mol
LogP6.34
Rot. Bonds12

About 5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 175974642) has the molecular formula C41H44F3N7O5 and a molecular weight of 771.84 g/mol. Its IUPAC name is 5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID175974642
Molecular FormulaC41H44F3N7O5
Molecular Weight771.84 g/mol
Exact Mass771.34
IUPAC Name5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cc3n(n2)CCCN(c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)cc(F)c(OC)c24)C3)cc1
InChIInChI=1S/C41H44F3N7O5/c1-53-30-10-6-26(7-11-30)21-49(22-27-8-12-31(54-2)13-9-27)39(52)34-18-29-24-48(15-5-17-51(29)47-34)38-35-36(32(43)19-33(44)37(35)55-3)45-40(46-38)56-25-41-14-4-16-50(41)23-28(42)20-41/h6-13,18-19,28H,4-5,14-17,20-25H2,1-3H3/t28-,41+/m1/s1
InChIKeyIOXCOFQKWPEKAX-PWOCEFKDSA-N
XLogP6.34
TPSA107.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.84
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

5-[7-bromo-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 169126311
5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 174184972
tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170623934
5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 170679539
5-[6-amino-7-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171640941
5-[(3R)-5-amino-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,2-dimethylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171640493
5-[5-amino-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171640475
5-[(4S)-6-amino-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171641029
5-[(4S)-6-amino-5-cyano-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171640967
5-[6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171641032
5-[(1S,4R)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylspiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171640775
butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175974610

Frequently Asked Questions

What is the IUPAC name of 5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 175974642) is 5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cc3n(n2)CCCN(c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)cc(F)c(OC)c24)C3)cc1.
What is the InChIKey of 5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is IOXCOFQKWPEKAX-PWOCEFKDSA-N. The full InChI is InChI=1S/C41H44F3N7O5/c1-53-30-10-6-26(7-11-30)21-49(22-27-8-12-31(54-2)13-9-27)39(52)34-18-29-24-48(15-5-17-51(29)47-34)38-35-36(32(43)19-33(44)37(35)55-3)45-40(46-38)56-25-41-14-4-16-50(41)23-28(42)20-41/h6-13,18-19,28H,4-5,14-17,20-25H2,1-3H3/t28-,41+/m1/s1.
What are the key properties of 5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 771.84 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 175974642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).