(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

C28H35ClFN3O4 — CID 110074796

IUPAC(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
SMILESCc1ccc(C(=O)N2CCCCOc3ccc(Cl)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)CCCC2)cc1F
InChIInChI=1S/C28H35ClFN3O4/c1-19-9-10-21(17-24(19)30)27(35)33-14-6-5-13-31(3)26(34)20(2)32(4)28(36)23-18-22(29)11-12-25(23)37-16-8-7-15-33/h9-12,17-18,20H,5-8,13-16H2,1-4H3/t20-/m0/s1
InChIKeyCSYBMVHSFXUAJZ-FQEVSTJZSA-N
MW532.06 g/mol
LogP4.80
Rot. Bonds1

About (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

(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 (PubChem CID 110074796) has the molecular formula C28H35ClFN3O4 and a molecular weight of 532.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110074796
Molecular FormulaC28H35ClFN3O4
Molecular Weight532.06 g/mol
Exact Mass531.23
IUPAC Name(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
SMILESCc1ccc(C(=O)N2CCCCOc3ccc(Cl)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)CCCC2)cc1F
InChIInChI=1S/C28H35ClFN3O4/c1-19-9-10-21(17-24(19)30)27(35)33-14-6-5-13-31(3)26(34)20(2)32(4)28(36)23-18-22(29)11-12-25(23)37-16-8-7-15-33/h9-12,17-18,20H,5-8,13-16H2,1-4H3/t20-/m0/s1
InChIKeyCSYBMVHSFXUAJZ-FQEVSTJZSA-N
XLogP4.80
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.06
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
14-chloro-10-methyl-5-(2-methylpyrimidine-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064426
14-chloro-10-methyl-5-(quinoline-6-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064448
(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-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
15-chloro-11-methyl-6-(4-methyl-1,3-thiazole-5-carbonyl)-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133069062
(14S)-14-benzyl-19-chloro-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-12,15-dimethyl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
CID 133068148
(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
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
14-chloro-10-methyl-5-(1H-pyrazole-5-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 110064427
(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
6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-15-chloro-11-methyl-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 133069118

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C(=O)N2CCCCOc3ccc(Cl)cc3C(=O)N(C)[C@@H](C)C(=O)N(C)CCCC2)cc1F.
What is the InChIKey of (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?
The InChIKey is CSYBMVHSFXUAJZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H35ClFN3O4/c1-19-9-10-21(17-24(19)30)27(35)33-14-6-5-13-31(3)26(34)20(2)32(4)28(36)23-18-22(29)11-12-25(23)37-16-8-7-15-33/h9-12,17-18,20H,5-8,13-16H2,1-4H3/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 532.06 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110074796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).