(4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

C30H39N3O5 — CID 133077979

IUPAC(4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
SMILESCOCCN1CCCCCN(C(=O)C2CN(C(C)=O)C2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C30H39N3O5/c1-23(34)32-20-25(21-32)29(35)33-16-10-4-9-15-31(17-18-37-2)30(36)27-13-7-8-14-28(27)38-22-26(33)19-24-11-5-3-6-12-24/h3,5-8,11-14,25-26H,4,9-10,15-22H2,1-2H3/t26-/m0/s1
InChIKeyGNHVRBNTCZXZPC-SANMLTNESA-N
MW521.66 g/mol
LogP3.26
Rot. Bonds6

About (4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

(4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (PubChem CID 133077979) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is (4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.

Molecular Properties

Compound Name(4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
PubChem CID133077979
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Name(4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
SMILESCOCCN1CCCCCN(C(=O)C2CN(C(C)=O)C2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C30H39N3O5/c1-23(34)32-20-25(21-32)29(35)33-16-10-4-9-15-31(17-18-37-2)30(36)27-13-7-8-14-28(27)38-22-26(33)19-24-11-5-3-6-12-24/h3,5-8,11-14,25-26H,4,9-10,15-22H2,1-2H3/t26-/m0/s1
InChIKeyGNHVRBNTCZXZPC-SANMLTNESA-N
XLogP3.26
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one with MolForge

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Related Compounds

(4S)-4-benzyl-5-(2-methoxyacetyl)-12-(2-methoxyethyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079448
(4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079346
(4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078595
(4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994510
(4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079635
(4R)-4-benzyl-5-(3-cyclopentylpropanoyl)-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069676
(4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078593
(4S)-4-benzyl-10-ethyl-5-(2-phenylbutanoyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133072273
(4S)-4-benzyl-12-ethyl-5-(3-fluorobenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077799
(4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133069575
(4S)-4-benzyl-10-ethyl-5-[4-(trifluoromethyl)benzoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133066859
(4R)-4-benzyl-10-ethyl-5-(3-fluorobenzoyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069772

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The IUPAC name of (4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (CID 133077979) is (4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.
What is the SMILES notation for (4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The canonical SMILES for (4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is COCCN1CCCCCN(C(=O)C2CN(C(C)=O)C2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O.
What is the InChIKey of (4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The InChIKey is GNHVRBNTCZXZPC-SANMLTNESA-N. The full InChI is InChI=1S/C30H39N3O5/c1-23(34)32-20-25(21-32)29(35)33-16-10-4-9-15-31(17-18-37-2)30(36)27-13-7-8-14-28(27)38-22-26(33)19-24-11-5-3-6-12-24/h3,5-8,11-14,25-26H,4,9-10,15-22H2,1-2H3/t26-/m0/s1.
What are the key properties of (4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
(4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one has a molecular weight of 521.66 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(1-acetylazetidine-3-carbonyl)-4-benzyl-11-(2-methoxyethyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is sourced from PubChem (CID 133077979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).