2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one

C15H17ClF2N4O — CID 58484975

IUPAC2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
SMILESCN1C(=O)C2(CC2)CN([C@@H]2CCC(F)(F)C2)c2nc(Cl)ncc21
InChIInChI=1S/C15H17ClF2N4O/c1-21-10-7-19-13(16)20-11(10)22(8-14(4-5-14)12(21)23)9-2-3-15(17,18)6-9/h7,9H,2-6,8H2,1H3/t9-/m1/s1
InChIKeyOVJDNTKJYTXQDX-SECBINFHSA-N
MW342.78 g/mol
LogP2.88
Rot. Bonds1

About 2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one

2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one (PubChem CID 58484975) has the molecular formula C15H17ClF2N4O and a molecular weight of 342.78 g/mol. Its IUPAC name is 2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one.

Molecular Properties

Compound Name2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
PubChem CID58484975
Molecular FormulaC15H17ClF2N4O
Molecular Weight342.78 g/mol
Exact Mass342.11
IUPAC Name2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
SMILESCN1C(=O)C2(CC2)CN([C@@H]2CCC(F)(F)C2)c2nc(Cl)ncc21
InChIInChI=1S/C15H17ClF2N4O/c1-21-10-7-19-13(16)20-11(10)22(8-14(4-5-14)12(21)23)9-2-3-15(17,18)6-9/h7,9H,2-6,8H2,1H3/t9-/m1/s1
InChIKeyOVJDNTKJYTXQDX-SECBINFHSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one?
The IUPAC name of 2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one (CID 58484975) is 2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one.
What is the SMILES notation for 2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one?
The canonical SMILES for 2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one is CN1C(=O)C2(CC2)CN([C@@H]2CCC(F)(F)C2)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one?
The InChIKey is OVJDNTKJYTXQDX-SECBINFHSA-N. The full InChI is InChI=1S/C15H17ClF2N4O/c1-21-10-7-19-13(16)20-11(10)22(8-14(4-5-14)12(21)23)9-2-3-15(17,18)6-9/h7,9H,2-6,8H2,1H3/t9-/m1/s1.
What are the key properties of 2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one?
2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one has a molecular weight of 342.78 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[(1R)-3,3-difluorocyclopentyl]-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one is sourced from PubChem (CID 58484975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).