(3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C21H32FN3O2 — CID 95707487

IUPAC(3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(C(=O)CCCCCN)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H32FN3O2/c1-16(2)19-15-24(20(26)6-4-3-5-12-23)13-11-21(27)25(19)14-17-7-9-18(22)10-8-17/h7-10,16,19H,3-6,11-15,23H2,1-2H3/t19-/m0/s1
InChIKeyANLJPKKVDRFLNQ-IBGZPJMESA-N
MW377.50 g/mol
LogP2.93
Rot. Bonds8

About (3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

(3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95707487) has the molecular formula C21H32FN3O2 and a molecular weight of 377.50 g/mol. Its IUPAC name is (3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95707487
Molecular FormulaC21H32FN3O2
Molecular Weight377.50 g/mol
Exact Mass377.25
IUPAC Name(3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(C(=O)CCCCCN)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H32FN3O2/c1-16(2)19-15-24(20(26)6-4-3-5-12-23)13-11-21(27)25(19)14-17-7-9-18(22)10-8-17/h7-10,16,19H,3-6,11-15,23H2,1-2H3/t19-/m0/s1
InChIKeyANLJPKKVDRFLNQ-IBGZPJMESA-N
XLogP2.93
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95707487) is (3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@@H]1CN(C(=O)CCCCCN)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is ANLJPKKVDRFLNQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32FN3O2/c1-16(2)19-15-24(20(26)6-4-3-5-12-23)13-11-21(27)25(19)14-17-7-9-18(22)10-8-17/h7-10,16,19H,3-6,11-15,23H2,1-2H3/t19-/m0/s1.
What are the key properties of (3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 377.50 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-aminohexanoyl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95707487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).