(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

C23H30ClN5O4 — CID 133069235

IUPAC(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
SMILESCC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccnn2C)CC(=O)N1
InChIInChI=1S/C23H30ClN5O4/c1-15(2)18-14-33-20-7-6-16(24)12-17(20)22(31)25-9-4-5-11-29(13-21(30)27-18)23(32)19-8-10-26-28(19)3/h6-8,10,12,15,18H,4-5,9,11,13-14H2,1-3H3,(H,25,31)(H,27,30)/t18-/m0/s1
InChIKeyYXDFEYIGSCFTIO-SFHVURJKSA-N
MW475.98 g/mol
LogP2.26
Rot. Bonds2

About (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

(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 (PubChem CID 133069235) has the molecular formula C23H30ClN5O4 and a molecular weight of 475.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133069235
Molecular FormulaC23H30ClN5O4
Molecular Weight475.98 g/mol
Exact Mass475.20
IUPAC Name(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
SMILESCC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccnn2C)CC(=O)N1
InChIInChI=1S/C23H30ClN5O4/c1-15(2)18-14-33-20-7-6-16(24)12-17(20)22(31)25-9-4-5-11-29(13-21(30)27-18)23(32)19-8-10-26-28(19)3/h6-8,10,12,15,18H,4-5,9,11,13-14H2,1-3H3,(H,25,31)(H,27,30)/t18-/m0/s1
InChIKeyYXDFEYIGSCFTIO-SFHVURJKSA-N
XLogP2.26
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-17-chloro-8-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069409
(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
(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
(4S)-17-chloro-8-(2-methylpyrimidine-4-carbonyl)-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066241
(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)-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)-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
(4S)-17-chloro-4-propan-2-yl-8-(quinoline-8-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 110064458
(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
(4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067493
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccnn2C)CC(=O)N1.
What is the InChIKey of (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?
The InChIKey is YXDFEYIGSCFTIO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30ClN5O4/c1-15(2)18-14-33-20-7-6-16(24)12-17(20)22(31)25-9-4-5-11-29(13-21(30)27-18)23(32)19-8-10-26-28(19)3/h6-8,10,12,15,18H,4-5,9,11,13-14H2,1-3H3,(H,25,31)(H,27,30)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.98 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133069235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).