2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C31H35ClN4O4 — CID 68567810

IUPAC2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESC[C@@H]1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)CN1CCOCC1
InChIInChI=1S/C31H35ClN4O4/c1-21-12-13-35(27(30(33)38)19-23-8-4-7-22-6-2-3-11-26(22)23)31(39)29(24-9-5-10-25(32)18-24)36(21)28(37)20-34-14-16-40-17-15-34/h2-11,18,21,27,29H,12-17,19-20H2,1H3,(H2,33,38)/t21-,27?,29+/m1/s1
InChIKeyAMVAWSDYJROJKZ-YXAYKUDZSA-N
MW563.10 g/mol
LogP3.41
Rot. Bonds7

About 2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 68567810) has the molecular formula C31H35ClN4O4 and a molecular weight of 563.10 g/mol. Its IUPAC name is 2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID68567810
Molecular FormulaC31H35ClN4O4
Molecular Weight563.10 g/mol
Exact Mass562.23
IUPAC Name2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESC[C@@H]1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)CN1CCOCC1
InChIInChI=1S/C31H35ClN4O4/c1-21-12-13-35(27(30(33)38)19-23-8-4-7-22-6-2-3-11-26(22)23)31(39)29(24-9-5-10-25(32)18-24)36(21)28(37)20-34-14-16-40-17-15-34/h2-11,18,21,27,29H,12-17,19-20H2,1H3,(H2,33,38)/t21-,27?,29+/m1/s1
InChIKeyAMVAWSDYJROJKZ-YXAYKUDZSA-N
XLogP3.41
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.10
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 68567810) is 2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is C[C@@H]1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)CN1CCOCC1.
What is the InChIKey of 2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is AMVAWSDYJROJKZ-YXAYKUDZSA-N. The full InChI is InChI=1S/C31H35ClN4O4/c1-21-12-13-35(27(30(33)38)19-23-8-4-7-22-6-2-3-11-26(22)23)31(39)29(24-9-5-10-25(32)18-24)36(21)28(37)20-34-14-16-40-17-15-34/h2-11,18,21,27,29H,12-17,19-20H2,1H3,(H2,33,38)/t21-,27?,29+/m1/s1.
What are the key properties of 2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 563.10 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3-(3-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 68567810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).