14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one

C33H25FN4O4 — CID 58743999

IUPAC14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one
SMILESCc1cc2ncn(-c3c(F)cc4c(=O)c(C(=O)N5CCOCC5)cn5c4c3Oc3cc4ccccc4cc3-5)c2cc1C
InChIInChI=1S/C33H25FN4O4/c1-18-11-25-26(12-19(18)2)38(17-35-25)30-24(34)15-22-29-32(30)42-28-14-21-6-4-3-5-20(21)13-27(28)37(29)16-23(31(22)39)33(40)36-7-9-41-10-8-36/h3-6,11-17H,7-10H2,1-2H3
InChIKeyCIRDJKRCZFFWEU-UHFFFAOYSA-N
MW560.59 g/mol
LogP5.82
Rot. Bonds2

About 14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one

14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one (PubChem CID 58743999) has the molecular formula C33H25FN4O4 and a molecular weight of 560.59 g/mol. Its IUPAC name is 14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one.

Molecular Properties

Compound Name14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one
PubChem CID58743999
Molecular FormulaC33H25FN4O4
Molecular Weight560.59 g/mol
Exact Mass560.19
IUPAC Name14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one
SMILESCc1cc2ncn(-c3c(F)cc4c(=O)c(C(=O)N5CCOCC5)cn5c4c3Oc3cc4ccccc4cc3-5)c2cc1C
InChIInChI=1S/C33H25FN4O4/c1-18-11-25-26(12-19(18)2)38(17-35-25)30-24(34)15-22-29-32(30)42-28-14-21-6-4-3-5-20(21)13-27(28)37(29)16-23(31(22)39)33(40)36-7-9-41-10-8-36/h3-6,11-17H,7-10H2,1-2H3
InChIKeyCIRDJKRCZFFWEU-UHFFFAOYSA-N
XLogP5.82
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.59
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?
The IUPAC name of 14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one (CID 58743999) is 14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one.
What is the SMILES notation for 14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?
The canonical SMILES for 14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one is Cc1cc2ncn(-c3c(F)cc4c(=O)c(C(=O)N5CCOCC5)cn5c4c3Oc3cc4ccccc4cc3-5)c2cc1C.
What is the InChIKey of 14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?
The InChIKey is CIRDJKRCZFFWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN4O4/c1-18-11-25-26(12-19(18)2)38(17-35-25)30-24(34)15-22-29-32(30)42-28-14-21-6-4-3-5-20(21)13-27(28)37(29)16-23(31(22)39)33(40)36-7-9-41-10-8-36/h3-6,11-17H,7-10H2,1-2H3.
What are the key properties of 14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one?
14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one has a molecular weight of 560.59 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(5,6-dimethylbenzimidazol-1-yl)-15-fluoro-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaen-18-one is sourced from PubChem (CID 58743999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).