1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one

C29H34ClFN4O3 — CID 169145758

IUPAC1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one
SMILESO=C1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)CC1
InChIInChI=1S/C29H34ClFN4O3/c30-24-6-1-5-23-21(24)7-10-29(23)15-25-22(17-38-29)26(34-11-2-4-20(36)8-13-34)33-27(32-25)37-18-28-9-3-12-35(28)16-19(31)14-28/h1,5-6,19H,2-4,7-18H2/t19-,28+,29?/m1/s1
InChIKeyCPQFQBKVAZMSGU-VYGPGJSPSA-N
MW541.07 g/mol
LogP4.56
Rot. Bonds4

About 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one

1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one (PubChem CID 169145758) has the molecular formula C29H34ClFN4O3 and a molecular weight of 541.07 g/mol. Its IUPAC name is 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one.

Molecular Properties

Compound Name1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one
PubChem CID169145758
Molecular FormulaC29H34ClFN4O3
Molecular Weight541.07 g/mol
Exact Mass540.23
IUPAC Name1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one
SMILESO=C1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)CC1
InChIInChI=1S/C29H34ClFN4O3/c30-24-6-1-5-23-21(24)7-10-29(23)15-25-22(17-38-29)26(34-11-2-4-20(36)8-13-34)33-27(32-25)37-18-28-9-3-12-35(28)16-19(31)14-28/h1,5-6,19H,2-4,7-18H2/t19-,28+,29?/m1/s1
InChIKeyCPQFQBKVAZMSGU-VYGPGJSPSA-N
XLogP4.56
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.07
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one?
The IUPAC name of 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one (CID 169145758) is 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one.
What is the SMILES notation for 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one?
The canonical SMILES for 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one is O=C1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)CC1.
What is the InChIKey of 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one?
The InChIKey is CPQFQBKVAZMSGU-VYGPGJSPSA-N. The full InChI is InChI=1S/C29H34ClFN4O3/c30-24-6-1-5-23-21(24)7-10-29(23)15-25-22(17-38-29)26(34-11-2-4-20(36)8-13-34)33-27(32-25)37-18-28-9-3-12-35(28)16-19(31)14-28/h1,5-6,19H,2-4,7-18H2/t19-,28+,29?/m1/s1.
What are the key properties of 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one?
1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one has a molecular weight of 541.07 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-one is sourced from PubChem (CID 169145758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).