trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

C20H28FN3O2 — CID 52525464

IUPACtrans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)NCCC(=O)N1CCCN(Cc2ccccc2F)CC1
InChIInChI=1S/C20H28FN3O2/c1-15-13-17(15)20(26)22-8-7-19(25)24-10-4-9-23(11-12-24)14-16-5-2-3-6-18(16)21/h2-3,5-6,15,17H,4,7-14H2,1H3,(H,22,26)/t15-,17-/m1/s1
InChIKeyDQNFVKMDWZLMIP-NVXWUHKLSA-N
MW361.46 g/mol
LogP2.02
Rot. Bonds6

About trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 52525464) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
PubChem CID52525464
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Nametrans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)NCCC(=O)N1CCCN(Cc2ccccc2F)CC1
InChIInChI=1S/C20H28FN3O2/c1-15-13-17(15)20(26)22-8-7-19(25)24-10-4-9-23(11-12-24)14-16-5-2-3-6-18(16)21/h2-3,5-6,15,17H,4,7-14H2,1H3,(H,22,26)/t15-,17-/m1/s1
InChIKeyDQNFVKMDWZLMIP-NVXWUHKLSA-N
XLogP2.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (CID 52525464) is trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is C[C@@H]1C[C@H]1C(=O)NCCC(=O)N1CCCN(Cc2ccccc2F)CC1.
What is the InChIKey of trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is DQNFVKMDWZLMIP-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-15-13-17(15)20(26)22-8-7-19(25)24-10-4-9-23(11-12-24)14-16-5-2-3-6-18(16)21/h2-3,5-6,15,17H,4,7-14H2,1H3,(H,22,26)/t15-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 361.46 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 52525464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).