14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide

C32H28FN5O3 — CID 11410230

IUPAC14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide
SMILESCN(CCc1ccccn1)C(=O)c1cn2c3c(c(N4CC[C@@H](N)C4)c(F)cc3c1=O)Oc1c-2ccc2ccccc12
InChIInChI=1S/C32H28FN5O3/c1-36(14-12-21-7-4-5-13-35-21)32(40)24-18-38-26-10-9-19-6-2-3-8-22(19)30(26)41-31-27(38)23(29(24)39)16-25(33)28(31)37-15-11-20(34)17-37/h2-10,13,16,18,20H,11-12,14-15,17,34H2,1H3/t20-/m1/s1
InChIKeyRHZCERANNASNMT-HXUWFJFHSA-N
MW549.61 g/mol
LogP4.64
Rot. Bonds5

About 14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide

14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide (PubChem CID 11410230) has the molecular formula C32H28FN5O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is 14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide.

Molecular Properties

Compound Name14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide
PubChem CID11410230
Molecular FormulaC32H28FN5O3
Molecular Weight549.61 g/mol
Exact Mass549.22
IUPAC Name14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide
SMILESCN(CCc1ccccn1)C(=O)c1cn2c3c(c(N4CC[C@@H](N)C4)c(F)cc3c1=O)Oc1c-2ccc2ccccc12
InChIInChI=1S/C32H28FN5O3/c1-36(14-12-21-7-4-5-13-35-21)32(40)24-18-38-26-10-9-19-6-2-3-8-22(19)30(26)41-31-27(38)23(29(24)39)16-25(33)28(31)37-15-11-20(34)17-37/h2-10,13,16,18,20H,11-12,14-15,17,34H2,1H3/t20-/m1/s1
InChIKeyRHZCERANNASNMT-HXUWFJFHSA-N
XLogP4.64
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide?
The IUPAC name of 14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide (CID 11410230) is 14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide.
What is the SMILES notation for 14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide?
The canonical SMILES for 14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide is CN(CCc1ccccn1)C(=O)c1cn2c3c(c(N4CC[C@@H](N)C4)c(F)cc3c1=O)Oc1c-2ccc2ccccc12.
What is the InChIKey of 14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide?
The InChIKey is RHZCERANNASNMT-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H28FN5O3/c1-36(14-12-21-7-4-5-13-35-21)32(40)24-18-38-26-10-9-19-6-2-3-8-22(19)30(26)41-31-27(38)23(29(24)39)16-25(33)28(31)37-15-11-20(34)17-37/h2-10,13,16,18,20H,11-12,14-15,17,34H2,1H3/t20-/m1/s1.
What are the key properties of 14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide?
14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-N-methyl-18-oxo-N-(2-pyridin-2-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide is sourced from PubChem (CID 11410230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).