15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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

C35H29FN4O4 — CID 58744534

IUPAC15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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
SMILESCN(CCc1c[nH]c2ccccc12)c1c(F)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2ccccc2cc1-3
InChIInChI=1S/C35H29FN4O4/c1-38(11-10-23-19-37-28-9-5-4-8-24(23)28)32-27(36)18-25-31-34(32)44-30-17-22-7-3-2-6-21(22)16-29(30)40(31)20-26(33(25)41)35(42)39-12-14-43-15-13-39/h2-9,16-20,37H,10-15H2,1H3
InChIKeyLMTRRUHOJOBPOW-UHFFFAOYSA-N
MW588.64 g/mol
LogP6.02
Rot. Bonds5

About 15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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

15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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 58744534) has the molecular formula C35H29FN4O4 and a molecular weight of 588.64 g/mol. Its IUPAC name is 15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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 Name15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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 CID58744534
Molecular FormulaC35H29FN4O4
Molecular Weight588.64 g/mol
Exact Mass588.22
IUPAC Name15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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
SMILESCN(CCc1c[nH]c2ccccc12)c1c(F)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2ccccc2cc1-3
InChIInChI=1S/C35H29FN4O4/c1-38(11-10-23-19-37-28-9-5-4-8-24(23)28)32-27(36)18-25-31-34(32)44-30-17-22-7-3-2-6-21(22)16-29(30)40(31)20-26(33(25)41)35(42)39-12-14-43-15-13-39/h2-9,16-20,37H,10-15H2,1H3
InChIKeyLMTRRUHOJOBPOW-UHFFFAOYSA-N
XLogP6.02
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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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Related Compounds

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CID 45263818
1-N,3-N-dimethyl-4-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 45265121
1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride
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9-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
CID 15980807
9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
CID 15980808
9-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
CID 15980809
9-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
CID 15980810
9-[3-(5-fluoro-1H-indol-3-yl)propyl-(3,3,3-trifluoropropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
CID 15980852
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9-[cyclopropylmethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-6-fluoro-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
CID 15980854

Frequently Asked Questions

What is the IUPAC name of 15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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 15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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 58744534) is 15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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 15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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 15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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 CN(CCc1c[nH]c2ccccc12)c1c(F)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2ccccc2cc1-3.
What is the InChIKey of 15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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 LMTRRUHOJOBPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN4O4/c1-38(11-10-23-19-37-28-9-5-4-8-24(23)28)32-27(36)18-25-31-34(32)44-30-17-22-7-3-2-6-21(22)16-29(30)40(31)20-26(33(25)41)35(42)39-12-14-43-15-13-39/h2-9,16-20,37H,10-15H2,1H3.
What are the key properties of 15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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?
15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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 588.64 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-14-[2-(1H-indol-3-yl)ethyl-methylamino]-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 58744534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).