N-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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

C37H39FN6O3 — CID 11433644

IUPACN-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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
SMILESCCN(CC)CCCC(C)NC(=O)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C37H39FN6O3/c1-4-42(5-2)15-8-9-23(3)41-37(46)28-22-44-31-17-24-10-6-7-11-25(24)18-32(31)47-36-33(44)27(35(28)45)19-29(38)34(36)43-16-12-26(21-43)30-20-39-13-14-40-30/h6-7,10-11,13-14,17-20,22-23,26H,4-5,8-9,12,15-16,21H2,1-3H3,(H,41,46)
InChIKeyRSSFBZFALRRERY-UHFFFAOYSA-N
MW634.76 g/mol
LogP6.41
Rot. Bonds10

About N-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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

N-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 11433644) has the molecular formula C37H39FN6O3 and a molecular weight of 634.76 g/mol. Its IUPAC name is N-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 NameN-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 CID11433644
Molecular FormulaC37H39FN6O3
Molecular Weight634.76 g/mol
Exact Mass634.31
IUPAC NameN-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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
SMILESCCN(CC)CCCC(C)NC(=O)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C37H39FN6O3/c1-4-42(5-2)15-8-9-23(3)41-37(46)28-22-44-31-17-24-10-6-7-11-25(24)18-32(31)47-36-33(44)27(35(28)45)19-29(38)34(36)43-16-12-26(21-43)30-20-39-13-14-40-30/h6-7,10-11,13-14,17-20,22-23,26H,4-5,8-9,12,15-16,21H2,1-3H3,(H,41,46)
InChIKeyRSSFBZFALRRERY-UHFFFAOYSA-N
XLogP6.41
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 N-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 N-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 11433644) is N-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 N-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 N-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 CCN(CC)CCCC(C)NC(=O)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of N-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 RSSFBZFALRRERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O3/c1-4-42(5-2)15-8-9-23(3)41-37(46)28-22-44-31-17-24-10-6-7-11-25(24)18-32(31)47-36-33(44)27(35(28)45)19-29(38)34(36)43-16-12-26(21-43)30-20-39-13-14-40-30/h6-7,10-11,13-14,17-20,22-23,26H,4-5,8-9,12,15-16,21H2,1-3H3,(H,41,46).
What are the key properties of N-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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?
N-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 634.76 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylamino)pentan-2-yl]-15-fluoro-18-oxo-14-(3-pyrazin-2-ylpyrrolidin-1-yl)-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 11433644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).