15-fluoro-14-[1-(1H-indol-3-yl)propan-2-ylamino]-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 58745241

IUPAC15-fluoro-14-[1-(1H-indol-3-yl)propan-2-ylamino]-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
SMILESCC(Cc1c[nH]c2ccccc12)Nc1c(F)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2ccccc2cc1-3
InChIInChI=1S/C35H29FN4O4/c1-20(14-23-18-37-28-9-5-4-8-24(23)28)38-31-27(36)17-25-32-34(31)44-30-16-22-7-3-2-6-21(22)15-29(30)40(32)19-26(33(25)41)35(42)39-10-12-43-13-11-39/h2-9,15-20,37-38H,10-14H2,1H3
InChIKeyOELOHWRZNQPGGQ-UHFFFAOYSA-N
MW588.64 g/mol
LogP6.39
Rot. Bonds5

About 15-fluoro-14-[1-(1H-indol-3-yl)propan-2-ylamino]-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-[1-(1H-indol-3-yl)propan-2-ylamino]-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 58745241) has the molecular formula C35H29FN4O4 and a molecular weight of 588.64 g/mol. Its IUPAC name is 15-fluoro-14-[1-(1H-indol-3-yl)propan-2-ylamino]-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-[1-(1H-indol-3-yl)propan-2-ylamino]-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 CID58745241
Molecular FormulaC35H29FN4O4
Molecular Weight588.64 g/mol
Exact Mass588.22
IUPAC Name15-fluoro-14-[1-(1H-indol-3-yl)propan-2-ylamino]-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
SMILESCC(Cc1c[nH]c2ccccc12)Nc1c(F)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2ccccc2cc1-3
InChIInChI=1S/C35H29FN4O4/c1-20(14-23-18-37-28-9-5-4-8-24(23)28)38-31-27(36)17-25-32-34(31)44-30-16-22-7-3-2-6-21(22)15-29(30)40(32)19-26(33(25)41)35(42)39-10-12-43-13-11-39/h2-9,15-20,37-38H,10-14H2,1H3
InChIKeyOELOHWRZNQPGGQ-UHFFFAOYSA-N
XLogP6.39
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 15-fluoro-14-[1-(1H-indol-3-yl)propan-2-ylamino]-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 15-fluoro-14-[1-(1H-indol-3-yl)propan-2-ylamino]-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-[1-(1H-indol-3-yl)propan-2-ylamino]-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 58745241) is 15-fluoro-14-[1-(1H-indol-3-yl)propan-2-ylamino]-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-[1-(1H-indol-3-yl)propan-2-ylamino]-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-[1-(1H-indol-3-yl)propan-2-ylamino]-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 CC(Cc1c[nH]c2ccccc12)Nc1c(F)cc2c(=O)c(C(=O)N3CCOCC3)cn3c2c1Oc1cc2ccccc2cc1-3.
What is the InChIKey of 15-fluoro-14-[1-(1H-indol-3-yl)propan-2-ylamino]-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 OELOHWRZNQPGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN4O4/c1-20(14-23-18-37-28-9-5-4-8-24(23)28)38-31-27(36)17-25-32-34(31)44-30-16-22-7-3-2-6-21(22)15-29(30)40(32)19-26(33(25)41)35(42)39-10-12-43-13-11-39/h2-9,15-20,37-38H,10-14H2,1H3.
What are the key properties of 15-fluoro-14-[1-(1H-indol-3-yl)propan-2-ylamino]-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-[1-(1H-indol-3-yl)propan-2-ylamino]-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 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-14-[1-(1H-indol-3-yl)propan-2-ylamino]-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 58745241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).