4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide

C27H34ClFN2O5 — CID 57432258

IUPAC4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCOc1cc(CN2CCOC(C(=O)N(Cc3ccc4c(c3)OCCCO4)CC(C)C)C2)c(F)cc1Cl
InChIInChI=1S/C27H34ClFN2O5/c1-18(2)14-31(15-19-5-6-23-25(11-19)35-9-4-8-34-23)27(32)26-17-30(7-10-36-26)16-20-12-24(33-3)21(28)13-22(20)29/h5-6,11-13,18,26H,4,7-10,14-17H2,1-3H3
InChIKeyHJYDGTIBVOTTRT-UHFFFAOYSA-N
MW521.03 g/mol
LogP4.53
Rot. Bonds8

About 4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide

4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide (PubChem CID 57432258) has the molecular formula C27H34ClFN2O5 and a molecular weight of 521.03 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
PubChem CID57432258
Molecular FormulaC27H34ClFN2O5
Molecular Weight521.03 g/mol
Exact Mass520.21
IUPAC Name4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCOc1cc(CN2CCOC(C(=O)N(Cc3ccc4c(c3)OCCCO4)CC(C)C)C2)c(F)cc1Cl
InChIInChI=1S/C27H34ClFN2O5/c1-18(2)14-31(15-19-5-6-23-25(11-19)35-9-4-8-34-23)27(32)26-17-30(7-10-36-26)16-20-12-24(33-3)21(28)13-22(20)29/h5-6,11-13,18,26H,4,7-10,14-17H2,1-3H3
InChIKeyHJYDGTIBVOTTRT-UHFFFAOYSA-N
XLogP4.53
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.03
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432266
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432220
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
CID 57432145
(2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432219
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432226
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
CID 57432260
4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432188
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432163
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)morpholine-2-carboxamide
CID 57432164
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432210
(2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 138577838
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432170

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
The IUPAC name of 4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide (CID 57432258) is 4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide.
What is the SMILES notation for 4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
The canonical SMILES for 4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide is COc1cc(CN2CCOC(C(=O)N(Cc3ccc4c(c3)OCCCO4)CC(C)C)C2)c(F)cc1Cl.
What is the InChIKey of 4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
The InChIKey is HJYDGTIBVOTTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN2O5/c1-18(2)14-31(15-19-5-6-23-25(11-19)35-9-4-8-34-23)27(32)26-17-30(7-10-36-26)16-20-12-24(33-3)21(28)13-22(20)29/h5-6,11-13,18,26H,4,7-10,14-17H2,1-3H3.
What are the key properties of 4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?
4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide has a molecular weight of 521.03 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide is sourced from PubChem (CID 57432258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).