1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one

C18H27N5O — CID 56909951

IUPAC1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc(C3CCCC3)nc3c2CCNCC3)CCN1
InChIInChI=1S/C18H27N5O/c24-16-7-11-23(12-10-20-16)18-14-5-8-19-9-6-15(14)21-17(22-18)13-3-1-2-4-13/h13,19H,1-12H2,(H,20,24)
InChIKeyHSMZCRBADNSGTB-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.15
Rot. Bonds2

About 1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one

1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one (PubChem CID 56909951) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one
PubChem CID56909951
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc(C3CCCC3)nc3c2CCNCC3)CCN1
InChIInChI=1S/C18H27N5O/c24-16-7-11-23(12-10-20-16)18-14-5-8-19-9-6-15(14)21-17(22-18)13-3-1-2-4-13/h13,19H,1-12H2,(H,20,24)
InChIKeyHSMZCRBADNSGTB-UHFFFAOYSA-N
XLogP1.15
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one (CID 56909951) is 1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one is O=C1CCN(c2nc(C3CCCC3)nc3c2CCNCC3)CCN1.
What is the InChIKey of 1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one?
The InChIKey is HSMZCRBADNSGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c24-16-7-11-23(12-10-20-16)18-14-5-8-19-9-6-15(14)21-17(22-18)13-3-1-2-4-13/h13,19H,1-12H2,(H,20,24).
What are the key properties of 1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one?
1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one has a molecular weight of 329.45 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 56909951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).