(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

C35H39F3N4O4 — CID 174184153

IUPAC(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
SMILESCCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CCOC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5C[C@H](C)C6)nc4c3F)c12
InChIInChI=1S/C35H39F3N4O4/c1-4-23-26(36)7-6-21-12-22(43)13-24(28(21)23)29-27(37)14-25-31(30(29)38)39-33(40-32(25)41-10-11-45-18-34(3,44)17-41)46-19-35-8-5-9-42(35)16-20(2)15-35/h6-7,12-14,20,43-44H,4-5,8-11,15-19H2,1-3H3/t20-,34+,35+/m1/s1
InChIKeyZHJBHOJRAQFXDJ-JFTRPULASA-N
MW636.72 g/mol
LogP5.98
Rot. Bonds6

About (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

(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 (PubChem CID 174184153) has the molecular formula C35H39F3N4O4 and a molecular weight of 636.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174184153
Molecular FormulaC35H39F3N4O4
Molecular Weight636.72 g/mol
Exact Mass636.29
IUPAC Name(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
SMILESCCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CCOC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5C[C@H](C)C6)nc4c3F)c12
InChIInChI=1S/C35H39F3N4O4/c1-4-23-26(36)7-6-21-12-22(43)13-24(28(21)23)29-27(37)14-25-31(30(29)38)39-33(40-32(25)41-10-11-45-18-34(3,44)17-41)46-19-35-8-5-9-42(35)16-20(2)15-35/h6-7,12-14,20,43-44H,4-5,8-11,15-19H2,1-3H3/t20-,34+,35+/m1/s1
InChIKeyZHJBHOJRAQFXDJ-JFTRPULASA-N
XLogP5.98
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
4-[6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-pyridin-4-ylazetidin-1-yl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 174184196
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
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,5-oxazocan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 175635108
(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
(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
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
(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 171062980
[4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate
CID 169153698
4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol
CID 178162117
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CCOC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5C[C@H](C)C6)nc4c3F)c12.
What is the InChIKey of (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?
The InChIKey is ZHJBHOJRAQFXDJ-JFTRPULASA-N. The full InChI is InChI=1S/C35H39F3N4O4/c1-4-23-26(36)7-6-21-12-22(43)13-24(28(21)23)29-27(37)14-25-31(30(29)38)39-33(40-32(25)41-10-11-45-18-34(3,44)17-41)46-19-35-8-5-9-42(35)16-20(2)15-35/h6-7,12-14,20,43-44H,4-5,8-11,15-19H2,1-3H3/t20-,34+,35+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 636.72 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174184153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).