9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C23H30FN5O — CID 66713132

IUPAC9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESC[C@@H](Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C)c1ccccc1F
InChIInChI=1S/C23H30FN5O/c1-15(17-11-7-8-12-18(17)24)26-22-25-13-19-20(27-22)29(16-9-5-6-10-16)14-23(2,3)21(30)28(19)4/h7-8,11-13,15-16H,5-6,9-10,14H2,1-4H3,(H,25,26,27)/t15-/m1/s1
InChIKeyPDEFFLGTPRYFEA-OAHLLOKOSA-N
MW411.53 g/mol
LogP4.54
Rot. Bonds4

About 9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 66713132) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is 9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID66713132
Molecular FormulaC23H30FN5O
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESC[C@@H](Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C)c1ccccc1F
InChIInChI=1S/C23H30FN5O/c1-15(17-11-7-8-12-18(17)24)26-22-25-13-19-20(27-22)29(16-9-5-6-10-16)14-23(2,3)21(30)28(19)4/h7-8,11-13,15-16H,5-6,9-10,14H2,1-4H3,(H,25,26,27)/t15-/m1/s1
InChIKeyPDEFFLGTPRYFEA-OAHLLOKOSA-N
XLogP4.54
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 66713132) is 9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is C[C@@H](Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C)c1ccccc1F.
What is the InChIKey of 9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is PDEFFLGTPRYFEA-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H30FN5O/c1-15(17-11-7-8-12-18(17)24)26-22-25-13-19-20(27-22)29(16-9-5-6-10-16)14-23(2,3)21(30)28(19)4/h7-8,11-13,15-16H,5-6,9-10,14H2,1-4H3,(H,25,26,27)/t15-/m1/s1.
What are the key properties of 9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 411.53 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 66713132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).