[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone

C18H29N3O — CID 95555767

IUPAC[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
SMILESCc1c[nH]c(C(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)c1
InChIInChI=1S/C18H29N3O/c1-13(2)17-12-21(18(22)16-9-14(3)10-19-16)8-4-7-20(17)11-15-5-6-15/h9-10,13,15,17,19H,4-8,11-12H2,1-3H3/t17-/m0/s1
InChIKeyWMJDMADFFSCPTA-KRWDZBQOSA-N
MW303.45 g/mol
LogP2.91
Rot. Bonds4

About [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone

[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone (PubChem CID 95555767) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
PubChem CID95555767
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
SMILESCc1c[nH]c(C(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)c1
InChIInChI=1S/C18H29N3O/c1-13(2)17-12-21(18(22)16-9-14(3)10-19-16)8-4-7-20(17)11-15-5-6-15/h9-10,13,15,17,19H,4-8,11-12H2,1-3H3/t17-/m0/s1
InChIKeyWMJDMADFFSCPTA-KRWDZBQOSA-N
XLogP2.91
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 95548977
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 56872667
(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95556432
2H-benzotriazol-5-yl-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879210
[(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]-(2,3-difluoro-4-methylphenyl)methanone
CID 95397643
[(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]-(5-hydroxy-2-pyridinyl)methanone
CID 95553498
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 95525147
6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 56871206
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95415357

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone (CID 95555767) is [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone is Cc1c[nH]c(C(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)c1.
What is the InChIKey of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone?
The InChIKey is WMJDMADFFSCPTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N3O/c1-13(2)17-12-21(18(22)16-9-14(3)10-19-16)8-4-7-20(17)11-15-5-6-15/h9-10,13,15,17,19H,4-8,11-12H2,1-3H3/t17-/m0/s1.
What are the key properties of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone?
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone has a molecular weight of 303.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 95555767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).