4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile

C31H38FN5O2 — CID 176703895

IUPAC4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(CCC2)Cc2nc(OC[C@@]34CCCN3CC(F)C4)nc(N3CCCCCC3)c2CO1
InChIInChI=1S/C31H38FN5O2/c32-24-16-30(10-6-14-37(30)19-24)21-38-29-34-27-17-31(11-5-7-23-9-8-22(18-33)15-26(23)31)39-20-25(27)28(35-29)36-12-3-1-2-4-13-36/h8-9,15,24H,1-7,10-14,16-17,19-21H2/t24?,30-,31?/m0/s1
InChIKeyXOSNZEIJUJSWSU-PDKBHGNOSA-N
MW531.68 g/mol
LogP4.99
Rot. Bonds4

About 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile

4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile (PubChem CID 176703895) has the molecular formula C31H38FN5O2 and a molecular weight of 531.68 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile
PubChem CID176703895
Molecular FormulaC31H38FN5O2
Molecular Weight531.68 g/mol
Exact Mass531.30
IUPAC Name4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(CCC2)Cc2nc(OC[C@@]34CCCN3CC(F)C4)nc(N3CCCCCC3)c2CO1
InChIInChI=1S/C31H38FN5O2/c32-24-16-30(10-6-14-37(30)19-24)21-38-29-34-27-17-31(11-5-7-23-9-8-22(18-33)15-26(23)31)39-20-25(27)28(35-29)36-12-3-1-2-4-13-36/h8-9,15,24H,1-7,10-14,16-17,19-21H2/t24?,30-,31?/m0/s1
InChIKeyXOSNZEIJUJSWSU-PDKBHGNOSA-N
XLogP4.99
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile with MolForge

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Related Compounds

1-[6-amino-2'-[(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]-4-methylazepane-4-carbonitrile
CID 171640839
1-[(4S)-6-amino-2'-[[(2R,8S)-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 176712273
1-[6-amino-2'-[[(8S)-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]azepan-4-ol
CID 176704330
2-[4-[6-amino-2'-[(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]-1,4-oxazepan-6-yl]acetonitrile
CID 171640666
6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]
CID 171641028
1-[8-chloro-2'-[[(2R,8S)-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]azepan-4-ol
CID 169145713
(3R)-1-[(7R)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-quinoline]-4-yl]-3-methylpiperidin-3-ol
CID 171640876
5-[(4S)-6-amino-5-cyano-2'-[[(2R,8S)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171640967
(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
(7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(4-methyl-1H-pyrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
CID 176712940
5-[6-amino-7-fluoro-2'-[[(2R,8S)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171640941
(7S)-4-N-[(1S)-1-(2-amino-3-pyridinyl)ethyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-N-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2',4-diamine
CID 178025949

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile?
The IUPAC name of 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile (CID 176703895) is 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile.
What is the SMILES notation for 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile?
The canonical SMILES for 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(CCC2)Cc2nc(OC[C@@]34CCCN3CC(F)C4)nc(N3CCCCCC3)c2CO1.
What is the InChIKey of 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile?
The InChIKey is XOSNZEIJUJSWSU-PDKBHGNOSA-N. The full InChI is InChI=1S/C31H38FN5O2/c32-24-16-30(10-6-14-37(30)19-24)21-38-29-34-27-17-31(11-5-7-23-9-8-22(18-33)15-26(23)31)39-20-25(27)28(35-29)36-12-3-1-2-4-13-36/h8-9,15,24H,1-7,10-14,16-17,19-21H2/t24?,30-,31?/m0/s1.
What are the key properties of 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile?
4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile has a molecular weight of 531.68 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-carbonitrile is sourced from PubChem (CID 176703895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).