[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone

C19H29N3O2 — CID 95557861

IUPAC[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone
SMILESCOc1cccnc1C(=O)N1CCCN(CC2CC2)[C@@H](C(C)C)C1
InChIInChI=1S/C19H29N3O2/c1-14(2)16-13-22(11-5-10-21(16)12-15-7-8-15)19(23)18-17(24-3)6-4-9-20-18/h4,6,9,14-16H,5,7-8,10-13H2,1-3H3/t16-/m1/s1
InChIKeyHSCKIMRRQQWHKL-MRXNPFEDSA-N
MW331.46 g/mol
LogP2.67
Rot. Bonds5

About [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone

[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone (PubChem CID 95557861) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone
PubChem CID95557861
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone
SMILESCOc1cccnc1C(=O)N1CCCN(CC2CC2)[C@@H](C(C)C)C1
InChIInChI=1S/C19H29N3O2/c1-14(2)16-13-22(11-5-10-21(16)12-15-7-8-15)19(23)18-17(24-3)6-4-9-20-18/h4,6,9,14-16H,5,7-8,10-13H2,1-3H3/t16-/m1/s1
InChIKeyHSCKIMRRQQWHKL-MRXNPFEDSA-N
XLogP2.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone with MolForge

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Related Compounds

[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95415357
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 95525147
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 95553498
2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95509772
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 95550114
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
2H-benzotriazol-5-yl-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879210
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 56872667
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone
CID 95397643
(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95556432
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 56871321

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone?
The IUPAC name of [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone (CID 95557861) is [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone.
What is the SMILES notation for [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone?
The canonical SMILES for [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone is COc1cccnc1C(=O)N1CCCN(CC2CC2)[C@@H](C(C)C)C1.
What is the InChIKey of [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone?
The InChIKey is HSCKIMRRQQWHKL-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14(2)16-13-22(11-5-10-21(16)12-15-7-8-15)19(23)18-17(24-3)6-4-9-20-18/h4,6,9,14-16H,5,7-8,10-13H2,1-3H3/t16-/m1/s1.
What are the key properties of [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone?
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone has a molecular weight of 331.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-methoxy-2-pyridinyl)methanone is sourced from PubChem (CID 95557861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).