(6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C32H31F5N4O4 — CID 169153620

IUPAC(6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
SMILESC[C@@]1(O)COCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(F)c45)c(F)cc23)C1
InChIInChI=1S/C32H31F5N4O4/c1-31(43)14-40(7-8-44-15-31)29-21-11-23(35)25(20-10-19(42)9-17-3-4-22(34)26(36)24(17)20)27(37)28(21)38-30(39-29)45-16-32-5-2-6-41(32)13-18(33)12-32/h3-4,9-11,18,42-43H,2,5-8,12-16H2,1H3/t18-,31+,32+/m1/s1
InChIKeyBTGVQYNALWHYQG-YPOGHAJZSA-N
MW630.61 g/mol
LogP5.25
Rot. Bonds5

About (6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

(6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 169153620) has the molecular formula C32H31F5N4O4 and a molecular weight of 630.61 g/mol. Its IUPAC name is (6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name(6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
PubChem CID169153620
Molecular FormulaC32H31F5N4O4
Molecular Weight630.61 g/mol
Exact Mass630.23
IUPAC Name(6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
SMILESC[C@@]1(O)COCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(F)c45)c(F)cc23)C1
InChIInChI=1S/C32H31F5N4O4/c1-31(43)14-40(7-8-44-15-31)29-21-11-23(35)25(20-10-19(42)9-17-3-4-22(34)26(36)24(17)20)27(37)28(21)38-30(39-29)45-16-32-5-2-6-41(32)13-18(33)12-32/h3-4,9-11,18,42-43H,2,5-8,12-16H2,1H3/t18-,31+,32+/m1/s1
InChIKeyBTGVQYNALWHYQG-YPOGHAJZSA-N
XLogP5.25
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.61
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol with MolForge

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Related Compounds

4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 169153711
(6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 174184153
(6S)-4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 176769423
4-[7-(8-bromo-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 164534247
(6S)-4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 169153720
4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,8-difluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 166102535
(5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 169153713
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid
CID 171062974
5-chloro-4-[4-[(3R,5R)-3-ethyl-5-methylpiperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoronaphthalen-2-ol
CID 175637458
4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-fluoronaphthalen-2-ol
CID 175637487
(6S)-4-[10-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol
CID 171567646
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(5-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167468684

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The IUPAC name of (6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 169153620) is (6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.
What is the SMILES notation for (6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The canonical SMILES for (6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is C[C@@]1(O)COCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(F)c45)c(F)cc23)C1.
What is the InChIKey of (6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The InChIKey is BTGVQYNALWHYQG-YPOGHAJZSA-N. The full InChI is InChI=1S/C32H31F5N4O4/c1-31(43)14-40(7-8-44-15-31)29-21-11-23(35)25(20-10-19(42)9-17-3-4-22(34)26(36)24(17)20)27(37)28(21)38-30(39-29)45-16-32-5-2-6-41(32)13-18(33)12-32/h3-4,9-11,18,42-43H,2,5-8,12-16H2,1H3/t18-,31+,32+/m1/s1.
What are the key properties of (6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
(6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 630.61 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 169153620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).