(4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C28H35ClN4O4 — CID 110064344

IUPAC(4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESO=C1CN(C(=O)CN2CCCC2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)N1
InChIInChI=1S/C28H35ClN4O4/c29-22-10-11-25-24(17-22)28(36)30-12-4-5-15-33(27(35)19-32-13-6-7-14-32)18-26(34)31-23(20-37-25)16-21-8-2-1-3-9-21/h1-3,8-11,17,23H,4-7,12-16,18-20H2,(H,30,36)(H,31,34)/t23-/m1/s1
InChIKeyVQHSNAWYKYHUJP-HSZRJFAPSA-N
MW527.07 g/mol
LogP2.89
Rot. Bonds4

About (4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 110064344) has the molecular formula C28H35ClN4O4 and a molecular weight of 527.07 g/mol. Its IUPAC name is (4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

Compound Name(4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
PubChem CID110064344
Molecular FormulaC28H35ClN4O4
Molecular Weight527.07 g/mol
Exact Mass526.23
IUPAC Name(4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESO=C1CN(C(=O)CN2CCCC2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)N1
InChIInChI=1S/C28H35ClN4O4/c29-22-10-11-25-24(17-22)28(36)30-12-4-5-15-33(27(35)19-32-13-6-7-14-32)18-26(34)31-23(20-37-25)16-21-8-2-1-3-9-21/h1-3,8-11,17,23H,4-7,12-16,18-20H2,(H,30,36)(H,31,34)/t23-/m1/s1
InChIKeyVQHSNAWYKYHUJP-HSZRJFAPSA-N
XLogP2.89
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.07
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-benzyl-17-chloro-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066600
(4S)-4-benzyl-17-chloro-8-(1H-pyrazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069255
(4R)-4-benzyl-17-chloro-8-(1,3-oxazole-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133065773
(4R)-4-benzyl-17-chloro-8-(pyridazine-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 110064346
(4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069370
(4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066108
(4S)-17-chloro-8-(3-phenylpropanoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133065929
1-[2-[(4S)-17-chloro-6,14-dioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-trien-8-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 133065733
(4R)-17-chloro-8-[2-(3-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066596
(4S)-17-chloro-8-[2-(2-methoxyphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066615
(4S)-17-chloro-8-(2-chlorobenzoyl)-4-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069494
(4R)-17-chloro-8-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066403

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The IUPAC name of (4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 110064344) is (4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.
What is the SMILES notation for (4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The canonical SMILES for (4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is O=C1CN(C(=O)CN2CCCC2)CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](Cc2ccccc2)N1.
What is the InChIKey of (4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The InChIKey is VQHSNAWYKYHUJP-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H35ClN4O4/c29-22-10-11-25-24(17-22)28(36)30-12-4-5-15-33(27(35)19-32-13-6-7-14-32)18-26(34)31-23(20-37-25)16-21-8-2-1-3-9-21/h1-3,8-11,17,23H,4-7,12-16,18-20H2,(H,30,36)(H,31,34)/t23-/m1/s1.
What are the key properties of (4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
(4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 527.07 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 110064344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).