15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

C33H34FN5O4 — CID 58744447

IUPAC15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
SMILESCN1CCCC1CCNC(=O)c1cn2c3c(c(NC(=O)C4CCCNC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C33H34FN5O4/c1-38-13-5-9-22(38)10-12-36-33(42)24-18-39-26-14-19-6-2-3-7-20(19)15-27(26)43-31-28(25(34)16-23(29(31)39)30(24)40)37-32(41)21-8-4-11-35-17-21/h2-3,6-7,14-16,18,21-22,35H,4-5,8-13,17H2,1H3,(H,36,42)(H,37,41)
InChIKeyUKTPQRTUSSKZFA-UHFFFAOYSA-N
MW583.66 g/mol
LogP4.54
Rot. Bonds6

About 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (PubChem CID 58744447) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 g/mol. Its IUPAC name is 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

Molecular Properties

Compound Name15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
PubChem CID58744447
Molecular FormulaC33H34FN5O4
Molecular Weight583.66 g/mol
Exact Mass583.26
IUPAC Name15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
SMILESCN1CCCC1CCNC(=O)c1cn2c3c(c(NC(=O)C4CCCNC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C33H34FN5O4/c1-38-13-5-9-22(38)10-12-36-33(42)24-18-39-26-14-19-6-2-3-7-20(19)15-27(26)43-31-28(25(34)16-23(29(31)39)30(24)40)37-32(41)21-8-4-11-35-17-21/h2-3,6-7,14-16,18,21-22,35H,4-5,8-13,17H2,1H3,(H,36,42)(H,37,41)
InChIKeyUKTPQRTUSSKZFA-UHFFFAOYSA-N
XLogP4.54
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The IUPAC name of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (CID 58744447) is 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.
What is the SMILES notation for 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The canonical SMILES for 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is CN1CCCC1CCNC(=O)c1cn2c3c(c(NC(=O)C4CCCNC4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The InChIKey is UKTPQRTUSSKZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-38-13-5-9-22(38)10-12-36-33(42)24-18-39-26-14-19-6-2-3-7-20(19)15-27(26)43-31-28(25(34)16-23(29(31)39)30(24)40)37-32(41)21-8-4-11-35-17-21/h2-3,6-7,14-16,18,21-22,35H,4-5,8-13,17H2,1H3,(H,36,42)(H,37,41).
What are the key properties of 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide has a molecular weight of 583.66 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is sourced from PubChem (CID 58744447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).