(3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one

C17H26N4O2 — CID 95476404

IUPAC(3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCOc1ccnc(N2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)n1
InChIInChI=1S/C17H26N4O2/c1-12(2)14-11-20(17-18-8-6-15(19-17)23-3)9-7-16(22)21(14)10-13-4-5-13/h6,8,12-14H,4-5,7,9-11H2,1-3H3/t14-/m1/s1
InChIKeyHHTZYOFEYWRJNC-CQSZACIVSA-N
MW318.42 g/mol
LogP1.96
Rot. Bonds5

About (3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one

(3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95476404) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95476404
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCOc1ccnc(N2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)n1
InChIInChI=1S/C17H26N4O2/c1-12(2)14-11-20(17-18-8-6-15(19-17)23-3)9-7-16(22)21(14)10-13-4-5-13/h6,8,12-14H,4-5,7,9-11H2,1-3H3/t14-/m1/s1
InChIKeyHHTZYOFEYWRJNC-CQSZACIVSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95476404) is (3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one is COc1ccnc(N2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)n1.
What is the InChIKey of (3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is HHTZYOFEYWRJNC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12(2)14-11-20(17-18-8-6-15(19-17)23-3)9-7-16(22)21(14)10-13-4-5-13/h6,8,12-14H,4-5,7,9-11H2,1-3H3/t14-/m1/s1.
What are the key properties of (3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 318.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclopropylmethyl)-1-(4-methoxypyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95476404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).