(4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile

C31H37ClF2N6O2 — CID 176712592

About (4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile

(4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile (PubChem CID 176712592) has the molecular formula C31H37ClF2N6O2 and a molecular weight of 599.13 g/mol. Its IUPAC name is (4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile.

Molecular Properties

• Compound Name: (4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile
• PubChem CID: 176712592
• Molecular Formula: C31H37ClF2N6O2
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.26
• IUPAC Name: (4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile
• SMILES: N#C[C@@H]1CCCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2COC2(CCCc4c(Cl)cc(N)c(F)c42)C3)CC1
• InChI: InChI=1S/C31H37ClF2N6O2/c32-23-12-24(36)27(34)26-21(23)5-1-8-31(26)14-25-22(17-42-31)28(39-9-2-4-19(15-35)6-11-39)38-29(37-25)41-18-30-7-3-10-40(30)16-20(33)13-30/h12,19-20H,1-11,13-14,16-18,36H2/t19-,20-,30?,31?/m1/s1
• InChIKey: WHLJSIGCNLEYSF-UBCPGOQUSA-N
• XLogP: 5.24
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.13
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile?

The IUPAC name of (4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile (CID 176712592) is (4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile.

What is the SMILES notation for (4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile?

The canonical SMILES for (4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile is N#C[C@@H]1CCCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2COC2(CCCc4c(Cl)cc(N)c(F)c42)C3)CC1.

What is the InChIKey of (4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile?

The InChIKey is WHLJSIGCNLEYSF-UBCPGOQUSA-N. The full InChI is InChI=1S/C31H37ClF2N6O2/c32-23-12-24(36)27(34)26-21(23)5-1-8-31(26)14-25-22(17-42-31)28(39-9-2-4-19(15-35)6-11-39)38-29(37-25)41-18-30-7-3-10-40(30)16-20(33)13-30/h12,19-20H,1-11,13-14,16-18,36H2/t19-,20-,30?,31?/m1/s1.

What are the key properties of (4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile?

(4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile has a molecular weight of 599.13 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[6-amino-8-chloro-5-fluoro-2'-[[(2R)-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]azepane-4-carbonitrile is sourced from PubChem (CID 176712592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).