4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one

C24H30ClF2N5O2 — CID 166533355

IUPAC4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one
SMILESO=c1c2c(N3CCCCCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c(F)c(Cl)n1C1CC1
InChIInChI=1S/C24H30ClF2N5O2/c25-20-18(27)19-17(22(33)32(20)16-6-7-16)21(30-9-3-1-2-4-10-30)29-23(28-19)34-14-24-8-5-11-31(24)13-15(26)12-24/h15-16H,1-14H2/t15-,24+/m1/s1
InChIKeyPMQMPJXWQQFTIW-MYYSRTQBSA-N
MW493.99 g/mol
LogP4.25
Rot. Bonds5

About 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one

4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 166533355) has the molecular formula C24H30ClF2N5O2 and a molecular weight of 493.99 g/mol. Its IUPAC name is 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one
PubChem CID166533355
Molecular FormulaC24H30ClF2N5O2
Molecular Weight493.99 g/mol
Exact Mass493.21
IUPAC Name4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one
SMILESO=c1c2c(N3CCCCCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c(F)c(Cl)n1C1CC1
InChIInChI=1S/C24H30ClF2N5O2/c25-20-18(27)19-17(22(33)32(20)16-6-7-16)21(30-9-3-1-2-4-10-30)29-23(28-19)34-14-24-8-5-11-31(24)13-15(26)12-24/h15-16H,1-14H2/t15-,24+/m1/s1
InChIKeyPMQMPJXWQQFTIW-MYYSRTQBSA-N
XLogP4.25
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one (CID 166533355) is 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one is O=c1c2c(N3CCCCCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c(F)c(Cl)n1C1CC1.
What is the InChIKey of 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is PMQMPJXWQQFTIW-MYYSRTQBSA-N. The full InChI is InChI=1S/C24H30ClF2N5O2/c25-20-18(27)19-17(22(33)32(20)16-6-7-16)21(30-9-3-1-2-4-10-30)29-23(28-19)34-14-24-8-5-11-31(24)13-15(26)12-24/h15-16H,1-14H2/t15-,24+/m1/s1.
What are the key properties of 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one?
4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 493.99 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166533355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).