N-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide

C31H34ClN3O3 — CID 126690633

IUPACN-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide
SMILESCN(C(=O)C1CCN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCc3ncccc32)C1)c1ccc(Cl)cc1
InChIInChI=1S/C31H34ClN3O3/c1-31(2,37)22-8-13-29-27(18-22)25(26-6-4-15-33-28(26)20-38-29)7-5-16-35-17-14-21(19-35)30(36)34(3)24-11-9-23(32)10-12-24/h4,6-13,15,18,21,37H,5,14,16-17,19-20H2,1-3H3/b25-7+
InChIKeySXYIPGBZLUUFOD-JRXWSOMVSA-N
MW532.08 g/mol
LogP5.66
Rot. Bonds6

About N-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide

N-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 126690633) has the molecular formula C31H34ClN3O3 and a molecular weight of 532.08 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide
PubChem CID126690633
Molecular FormulaC31H34ClN3O3
Molecular Weight532.08 g/mol
Exact Mass531.23
IUPAC NameN-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide
SMILESCN(C(=O)C1CCN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCc3ncccc32)C1)c1ccc(Cl)cc1
InChIInChI=1S/C31H34ClN3O3/c1-31(2,37)22-8-13-29-27(18-22)25(26-6-4-15-33-28(26)20-38-29)7-5-16-35-17-14-21(19-35)30(36)34(3)24-11-9-23(32)10-12-24/h4,6-13,15,18,21,37H,5,14,16-17,19-20H2,1-3H3/b25-7+
InChIKeySXYIPGBZLUUFOD-JRXWSOMVSA-N
XLogP5.66
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.08
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide (CID 126690633) is N-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide is CN(C(=O)C1CCN(CC/C=C2/c3cc(C(C)(C)O)ccc3OCc3ncccc32)C1)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide?
The InChIKey is SXYIPGBZLUUFOD-JRXWSOMVSA-N. The full InChI is InChI=1S/C31H34ClN3O3/c1-31(2,37)22-8-13-29-27(18-22)25(26-6-4-15-33-28(26)20-38-29)7-5-16-35-17-14-21(19-35)30(36)34(3)24-11-9-23(32)10-12-24/h4,6-13,15,18,21,37H,5,14,16-17,19-20H2,1-3H3/b25-7+.
What are the key properties of N-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide?
N-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 532.08 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 126690633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).