9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C23H29F2N5O — CID 67364345

IUPAC9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCCN(c1cc(F)cc(F)c1)c1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
InChIInChI=1S/C23H29F2N5O/c1-5-29(18-11-15(24)10-16(25)12-18)22-26-13-19-20(27-22)30(17-8-6-7-9-17)14-23(2,3)21(31)28(19)4/h10-13,17H,5-9,14H2,1-4H3
InChIKeyMGULWDARBFZLSF-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.66
Rot. Bonds4

About 9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 67364345) has the molecular formula C23H29F2N5O and a molecular weight of 429.52 g/mol. Its IUPAC name is 9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID67364345
Molecular FormulaC23H29F2N5O
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCCN(c1cc(F)cc(F)c1)c1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
InChIInChI=1S/C23H29F2N5O/c1-5-29(18-11-15(24)10-16(25)12-18)22-26-13-19-20(27-22)30(17-8-6-7-9-17)14-23(2,3)21(31)28(19)4/h10-13,17H,5-9,14H2,1-4H3
InChIKeyMGULWDARBFZLSF-UHFFFAOYSA-N
XLogP4.66
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 67364345) is 9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is CCN(c1cc(F)cc(F)c1)c1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C.
What is the InChIKey of 9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is MGULWDARBFZLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O/c1-5-29(18-11-15(24)10-16(25)12-18)22-26-13-19-20(27-22)30(17-8-6-7-9-17)14-23(2,3)21(31)28(19)4/h10-13,17H,5-9,14H2,1-4H3.
What are the key properties of 9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 429.52 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-(N-ethyl-3,5-difluoroanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 67364345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).