(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

C27H34ClN3O4 — CID 133065929

IUPAC(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
SMILESCC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCc2ccccc2)CC(=O)N1
InChIInChI=1S/C27H34ClN3O4/c1-19(2)23-18-35-24-12-11-21(28)16-22(24)27(34)29-14-6-7-15-31(17-25(32)30-23)26(33)13-10-20-8-4-3-5-9-20/h3-5,8-9,11-12,16,19,23H,6-7,10,13-15,17-18H2,1-2H3,(H,29,34)(H,30,32)/t23-/m1/s1
InChIKeyOUZQGSJFBMOLML-HSZRJFAPSA-N
MW500.04 g/mol
LogP3.84
Rot. Bonds4

About (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

(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 (PubChem CID 133065929) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133065929
Molecular FormulaC27H34ClN3O4
Molecular Weight500.04 g/mol
Exact Mass499.22
IUPAC Name(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
SMILESCC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCc2ccccc2)CC(=O)N1
InChIInChI=1S/C27H34ClN3O4/c1-19(2)23-18-35-24-12-11-21(28)16-22(24)27(34)29-14-6-7-15-31(17-25(32)30-23)26(33)13-10-20-8-4-3-5-9-20/h3-5,8-9,11-12,16,19,23H,6-7,10,13-15,17-18H2,1-2H3,(H,29,34)(H,30,32)/t23-/m1/s1
InChIKeyOUZQGSJFBMOLML-HSZRJFAPSA-N
XLogP3.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(4S)-17-chloro-8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067442
(4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067334
(4S)-17-chloro-8-(3-chlorobenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133065969
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
(4S)-8-(1-acetylpiperidine-4-carbonyl)-17-chloro-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067458
(4R)-17-chloro-4-propan-2-yl-8-(pyrimidine-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067601
(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
(4R)-17-chloro-8-(2-methylpyrazole-3-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069235
(4R)-17-chloro-8-(4-methoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133072130
(4S)-17-chloro-8-(3,5-dimethoxybenzoyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067426
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCc2ccccc2)CC(=O)N1.
What is the InChIKey of (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?
The InChIKey is OUZQGSJFBMOLML-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-19(2)23-18-35-24-12-11-21(28)16-22(24)27(34)29-14-6-7-15-31(17-25(32)30-23)26(33)13-10-20-8-4-3-5-9-20/h3-5,8-9,11-12,16,19,23H,6-7,10,13-15,17-18H2,1-2H3,(H,29,34)(H,30,32)/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.04 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133065929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).