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

C27H33FN6O4 — CID 169145830

IUPAC4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,2,4-triazepan-3-one
SMILESO=C1NNCCCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c1COC1(CCc3ccc(O)cc31)C2
InChIInChI=1S/C27H33FN6O4/c28-18-12-26(6-1-9-33(26)14-18)16-37-24-30-22-13-27(7-5-17-3-4-19(35)11-21(17)27)38-15-20(22)23(31-24)34-10-2-8-29-32-25(34)36/h3-4,11,18,29,35H,1-2,5-10,12-16H2,(H,32,36)/t18-,26+,27?/m1/s1
InChIKeyCNQLYPUMDICBQZ-UHOLRESSSA-N
MW524.60 g/mol
LogP2.48
Rot. Bonds4

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

4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,2,4-triazepan-3-one (PubChem CID 169145830) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is 4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,2,4-triazepan-3-one.

Molecular Properties

Compound Name4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,2,4-triazepan-3-one
PubChem CID169145830
Molecular FormulaC27H33FN6O4
Molecular Weight524.60 g/mol
Exact Mass524.25
IUPAC Name4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,2,4-triazepan-3-one
SMILESO=C1NNCCCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c1COC1(CCc3ccc(O)cc31)C2
InChIInChI=1S/C27H33FN6O4/c28-18-12-26(6-1-9-33(26)14-18)16-37-24-30-22-13-27(7-5-17-3-4-19(35)11-21(17)27)38-15-20(22)23(31-24)34-10-2-8-29-32-25(34)36/h3-4,11,18,29,35H,1-2,5-10,12-16H2,(H,32,36)/t18-,26+,27?/m1/s1
InChIKeyCNQLYPUMDICBQZ-UHOLRESSSA-N
XLogP2.48
TPSA112.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 169145646
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'-ol
CID 169145924
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol
CID 169146016
2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol
CID 171640573
(3R)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol
CID 171640826
2'-[(2-Fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(3-hydroxy-3-methylpiperidin-1-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol
CID 171640840
(3S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4'-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol
CID 174327948
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'-ol
CID 176703614
2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxyazepan-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-ol
CID 176703732
4'-[1-[(dimethylamino)methoxy]ethyl-[3-(2-methylidenehydrazinyl)propyl]amino]-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]-5-ol
CID 176704099
(Z)-2-amino-3-[1-[5-(difluoromethoxy)-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176704289
9-[2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 176704381

Frequently Asked Questions

What is the IUPAC name of 4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,2,4-triazepan-3-one?
The IUPAC name of 4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,2,4-triazepan-3-one (CID 169145830) is 4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,2,4-triazepan-3-one.
What is the SMILES notation for 4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,2,4-triazepan-3-one?
The canonical SMILES for 4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,2,4-triazepan-3-one is O=C1NNCCCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c1COC1(CCc3ccc(O)cc31)C2.
What is the InChIKey of 4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,2,4-triazepan-3-one?
The InChIKey is CNQLYPUMDICBQZ-UHOLRESSSA-N. The full InChI is InChI=1S/C27H33FN6O4/c28-18-12-26(6-1-9-33(26)14-18)16-37-24-30-22-13-27(7-5-17-3-4-19(35)11-21(17)27)38-15-20(22)23(31-24)34-10-2-8-29-32-25(34)36/h3-4,11,18,29,35H,1-2,5-10,12-16H2,(H,32,36)/t18-,26+,27?/m1/s1.
What are the key properties of 4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,2,4-triazepan-3-one?
4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,2,4-triazepan-3-one has a molecular weight of 524.60 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,2,4-triazepan-3-one is sourced from PubChem (CID 169145830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).