trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide

C19H17ClFNO3 — CID 97184258

IUPACtrans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)[C@H]1C[C@@H]1c1ccccc1F
InChIInChI=1S/C19H17ClFNO3/c20-14-9-17-18(25-7-3-6-24-17)10-16(14)22-19(23)13-8-12(13)11-4-1-2-5-15(11)21/h1-2,4-5,9-10,12-13H,3,6-8H2,(H,22,23)/t12-,13+/m1/s1
InChIKeyNYXCCWCJDBZEPG-OLZOCXBDSA-N
MW361.80 g/mol
LogP4.38
Rot. Bonds3

About trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 97184258) has the molecular formula C19H17ClFNO3 and a molecular weight of 361.80 g/mol. Its IUPAC name is trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID97184258
Molecular FormulaC19H17ClFNO3
Molecular Weight361.80 g/mol
Exact Mass361.09
IUPAC Nametrans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)[C@H]1C[C@@H]1c1ccccc1F
InChIInChI=1S/C19H17ClFNO3/c20-14-9-17-18(25-7-3-6-24-17)10-16(14)22-19(23)13-8-12(13)11-4-1-2-5-15(11)21/h1-2,4-5,9-10,12-13H,3,6-8H2,(H,22,23)/t12-,13+/m1/s1
InChIKeyNYXCCWCJDBZEPG-OLZOCXBDSA-N
XLogP4.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 97184259
N-(2-chlorophenyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 134055525
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 56796477
cis-(1R,2S)-2-(2-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropane-1-carboxamide
CID 95343398
N-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 55476894
cis-(1R,2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 52534380
2-(2-fluorophenyl)-N-naphthalen-1-ylcyclopropane-1-carboxamide
CID 134009901
2-(2-chlorophenyl)-N-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide
CID 55477032
methyl 2-[[(1R,2S)-2-(2-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoate
CID 97184245
trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 97079945
trans-(1R,2R)-2-(2-fluorophenyl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclopropane-1-carboxamide
CID 97014213
trans-(1S,2S)-2-(2-fluorophenyl)-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 41036811

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide (CID 97184258) is trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide is O=C(Nc1cc2c(cc1Cl)OCCCO2)[C@H]1C[C@@H]1c1ccccc1F.
What is the InChIKey of trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is NYXCCWCJDBZEPG-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H17ClFNO3/c20-14-9-17-18(25-7-3-6-24-17)10-16(14)22-19(23)13-8-12(13)11-4-1-2-5-15(11)21/h1-2,4-5,9-10,12-13H,3,6-8H2,(H,22,23)/t12-,13+/m1/s1.
What are the key properties of trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 361.80 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 97184258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).