3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one

C22H35N3O2 — CID 95719898

IUPAC3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one
SMILESCC(C)c1ccc(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)c(=O)n1C
InChIInChI=1S/C22H35N3O2/c1-15(2)19-10-9-18(21(26)23(19)5)22(27)25-12-6-11-24(13-17-7-8-17)20(14-25)16(3)4/h9-10,15-17,20H,6-8,11-14H2,1-5H3/t20-/m1/s1
InChIKeyASNBQHFTAXEGKQ-HXUWFJFHSA-N
MW373.54 g/mol
LogP3.09
Rot. Bonds5

About 3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one

3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one (PubChem CID 95719898) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one
PubChem CID95719898
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one
SMILESCC(C)c1ccc(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)c(=O)n1C
InChIInChI=1S/C22H35N3O2/c1-15(2)19-10-9-18(21(26)23(19)5)22(27)25-12-6-11-24(13-17-7-8-17)20(14-25)16(3)4/h9-10,15-17,20H,6-8,11-14H2,1-5H3/t20-/m1/s1
InChIKeyASNBQHFTAXEGKQ-HXUWFJFHSA-N
XLogP3.09
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one?
The IUPAC name of 3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one (CID 95719898) is 3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one.
What is the SMILES notation for 3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one?
The canonical SMILES for 3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one is CC(C)c1ccc(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)c(=O)n1C.
What is the InChIKey of 3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one?
The InChIKey is ASNBQHFTAXEGKQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-15(2)19-10-9-18(21(26)23(19)5)22(27)25-12-6-11-24(13-17-7-8-17)20(14-25)16(3)4/h9-10,15-17,20H,6-8,11-14H2,1-5H3/t20-/m1/s1.
What are the key properties of 3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one?
3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one has a molecular weight of 373.54 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1-methyl-6-propan-2-ylpyridin-2-one is sourced from PubChem (CID 95719898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).