4-(azepan-1-yl)-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-naphthalene]-2'-carbonitrile

C31H38FN5O2 — CID 169145545

IUPAC4-(azepan-1-yl)-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-naphthalene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(CCC2)Cc2nc(OC[C@@]34CCCN3C[C@H](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?/m1/s1
InChIKeyXOSNZEIJUJSWSU-HVZHTNAISA-N
MW531.68 g/mol
LogP4.99
Rot. Bonds4

About 4-(azepan-1-yl)-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-naphthalene]-2'-carbonitrile

4-(azepan-1-yl)-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-naphthalene]-2'-carbonitrile (PubChem CID 169145545) has the molecular formula C31H38FN5O2 and a molecular weight of 531.68 g/mol. Its IUPAC name is 4-(azepan-1-yl)-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-naphthalene]-2'-carbonitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-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-naphthalene]-2'-carbonitrile
PubChem CID169145545
Molecular FormulaC31H38FN5O2
Molecular Weight531.68 g/mol
Exact Mass531.30
IUPAC Name4-(azepan-1-yl)-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-naphthalene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(CCC2)Cc2nc(OC[C@@]34CCCN3C[C@H](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?/m1/s1
InChIKeyXOSNZEIJUJSWSU-HVZHTNAISA-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-[[(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-naphthalene]-2'-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-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-naphthalene]-2'-carbonitrile?
The IUPAC name of 4-(azepan-1-yl)-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-naphthalene]-2'-carbonitrile (CID 169145545) is 4-(azepan-1-yl)-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-naphthalene]-2'-carbonitrile.
What is the SMILES notation for 4-(azepan-1-yl)-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-naphthalene]-2'-carbonitrile?
The canonical SMILES for 4-(azepan-1-yl)-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-naphthalene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(CCC2)Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCCCC3)c2CO1.
What is the InChIKey of 4-(azepan-1-yl)-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-naphthalene]-2'-carbonitrile?
The InChIKey is XOSNZEIJUJSWSU-HVZHTNAISA-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?/m1/s1.
What are the key properties of 4-(azepan-1-yl)-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-naphthalene]-2'-carbonitrile?
4-(azepan-1-yl)-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-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-[[(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-naphthalene]-2'-carbonitrile is sourced from PubChem (CID 169145545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).