(14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione

C27H39ClN4O5 — CID 133069284

IUPAC(14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
SMILESC[C@H]1C(=O)N(C)CCCCN(C(=O)CCN2CCCC2=O)CCCCOc2ccc(Cl)cc2C(=O)N1C
InChIInChI=1S/C27H39ClN4O5/c1-20-26(35)29(2)13-4-5-14-31(25(34)12-17-32-16-8-9-24(32)33)15-6-7-18-37-23-11-10-21(28)19-22(23)27(36)30(20)3/h10-11,19-20H,4-9,12-18H2,1-3H3/t20-/m0/s1
InChIKeyKFQKRBHAVGRKKH-FQEVSTJZSA-N
MW535.09 g/mol
LogP3.05
Rot. Bonds3

About (14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione

(14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione (PubChem CID 133069284) has the molecular formula C27H39ClN4O5 and a molecular weight of 535.09 g/mol. Its IUPAC name is (14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione.

Molecular Properties

Compound Name(14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
PubChem CID133069284
Molecular FormulaC27H39ClN4O5
Molecular Weight535.09 g/mol
Exact Mass534.26
IUPAC Name(14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
SMILESC[C@H]1C(=O)N(C)CCCCN(C(=O)CCN2CCCC2=O)CCCCOc2ccc(Cl)cc2C(=O)N1C
InChIInChI=1S/C27H39ClN4O5/c1-20-26(35)29(2)13-4-5-14-31(25(34)12-17-32-16-8-9-24(32)33)15-6-7-18-37-23-11-10-21(28)19-22(23)27(36)30(20)3/h10-11,19-20H,4-9,12-18H2,1-3H3/t20-/m0/s1
InChIKeyKFQKRBHAVGRKKH-FQEVSTJZSA-N
XLogP3.05
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione with MolForge

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Related Compounds

(14S)-19-chloro-12,15-dimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133069457
(14S)-19-chloro-7-(3-fluoro-4-methylbenzoyl)-12,14,15-trimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 110074796
15-chloro-6-[2-[cyclopentyl(methyl)amino]acetyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 110064607
(4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133070333
(4R)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133068972
14-chloro-10-methyl-5-[3-(2-methylpyrazol-3-yl)propanoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064446
N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide
CID 133066503
15-chloro-6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133066437
14-chloro-5-[2-(2-methoxyphenyl)acetyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 133068223
(14S)-19-chloro-12,15-dimethyl-14-propan-2-yl-7-(1H-pyrazole-5-carbonyl)-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133065893
(14S)-19-chloro-12,15-dimethyl-7-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133070943
(14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133066014

Frequently Asked Questions

What is the IUPAC name of (14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
The IUPAC name of (14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione (CID 133069284) is (14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione.
What is the SMILES notation for (14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
The canonical SMILES for (14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione is C[C@H]1C(=O)N(C)CCCCN(C(=O)CCN2CCCC2=O)CCCCOc2ccc(Cl)cc2C(=O)N1C.
What is the InChIKey of (14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
The InChIKey is KFQKRBHAVGRKKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H39ClN4O5/c1-20-26(35)29(2)13-4-5-14-31(25(34)12-17-32-16-8-9-24(32)33)15-6-7-18-37-23-11-10-21(28)19-22(23)27(36)30(20)3/h10-11,19-20H,4-9,12-18H2,1-3H3/t20-/m0/s1.
What are the key properties of (14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
(14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione has a molecular weight of 535.09 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-19-chloro-12,14,15-trimethyl-7-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione is sourced from PubChem (CID 133069284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).