(3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]

C28H35ClFN5O — CID 172692863

IUPAC(3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
SMILESCN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4)n1)CC[C@@]1(CCc3c(Cl)cccc31)[C@H]2F
InChIInChI=1S/C28H35ClFN5O/c1-34-13-3-4-19(34)16-36-27-32-24-21(26(33-27)35-14-17-7-8-18(15-35)31-17)10-12-28(25(24)30)11-9-20-22(28)5-2-6-23(20)29/h2,5-6,17-19,25,31H,3-4,7-16H2,1H3/t17-,18+,19-,25-,28+/m0/s1
InChIKeyBXNBAHNVOCQHBY-KMTVDGNXSA-N
MW512.07 g/mol
LogP4.38
Rot. Bonds4

About (3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]

(3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] (PubChem CID 172692863) has the molecular formula C28H35ClFN5O and a molecular weight of 512.07 g/mol. Its IUPAC name is (3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline].

Molecular Properties

Compound Name(3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
PubChem CID172692863
Molecular FormulaC28H35ClFN5O
Molecular Weight512.07 g/mol
Exact Mass511.25
IUPAC Name(3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
SMILESCN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4)n1)CC[C@@]1(CCc3c(Cl)cccc31)[C@H]2F
InChIInChI=1S/C28H35ClFN5O/c1-34-13-3-4-19(34)16-36-27-32-24-21(26(33-27)35-14-17-7-8-18(15-35)31-17)10-12-28(25(24)30)11-9-20-22(28)5-2-6-23(20)29/h2,5-6,17-19,25,31H,3-4,7-16H2,1H3/t17-,18+,19-,25-,28+/m0/s1
InChIKeyBXNBAHNVOCQHBY-KMTVDGNXSA-N
XLogP4.38
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.07
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] with MolForge

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Related Compounds

US20240092803, Example 15
CID 167165183
US20240092803, Example 11
CID 167165232
7-(8-chloronaphthalen-1-yl)-4-[(2R)-2-(difluoromethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 138611122
7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 138611262
7-(8-chloronaphthalen-1-yl)-2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 154627694
7-(8-chloronaphthalen-1-yl)-4-[(6R)-6-fluoro-1,4-diazepan-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 155124514
2-[(2S)-4-[6-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 156386261
2-[(2S)-4-[4,6-dichloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 156386265
2-[(2S)-4-[4,6-dichloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156386266
2-[(2S)-4-[6-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156386267
2-[(2S)-4-[6-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 156386271
4'-(2,7-diazaspiro[3.5]nonan-7-yl)-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]
CID 156386293

Frequently Asked Questions

What is the IUPAC name of (3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?
The IUPAC name of (3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] (CID 172692863) is (3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline].
What is the SMILES notation for (3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?
The canonical SMILES for (3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] is CN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4)n1)CC[C@@]1(CCc3c(Cl)cccc31)[C@H]2F.
What is the InChIKey of (3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?
The InChIKey is BXNBAHNVOCQHBY-KMTVDGNXSA-N. The full InChI is InChI=1S/C28H35ClFN5O/c1-34-13-3-4-19(34)16-36-27-32-24-21(26(33-27)35-14-17-7-8-18(15-35)31-17)10-12-28(25(24)30)11-9-20-22(28)5-2-6-23(20)29/h2,5-6,17-19,25,31H,3-4,7-16H2,1H3/t17-,18+,19-,25-,28+/m0/s1.
What are the key properties of (3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]?
(3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] has a molecular weight of 512.07 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8'R)-7-chloro-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8'-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline] is sourced from PubChem (CID 172692863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).