[(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid

C18H19F2N3O3 — CID 67438696

IUPAC[(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3(O)CC3)cnc21
InChIInChI=1S/C18H19F2N3O3/c19-12-3-1-2-11(15(12)20)10-4-5-13(22-17(24)25)16-21-8-14(23(16)9-10)18(26)6-7-18/h1-3,8,10,13,22,26H,4-7,9H2,(H,24,25)/t10-,13-/m1/s1
InChIKeyYHAWKJZOGTVPLJ-ZWNOBZJWSA-N
MW363.36 g/mol
LogP3.03
Rot. Bonds3

About [(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid

[(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid (PubChem CID 67438696) has the molecular formula C18H19F2N3O3 and a molecular weight of 363.36 g/mol. Its IUPAC name is [(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid.

Molecular Properties

Compound Name[(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid
PubChem CID67438696
Molecular FormulaC18H19F2N3O3
Molecular Weight363.36 g/mol
Exact Mass363.14
IUPAC Name[(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3(O)CC3)cnc21
InChIInChI=1S/C18H19F2N3O3/c19-12-3-1-2-11(15(12)20)10-4-5-13(22-17(24)25)16-21-8-14(23(16)9-10)18(26)6-7-18/h1-3,8,10,13,22,26H,4-7,9H2,(H,24,25)/t10-,13-/m1/s1
InChIKeyYHAWKJZOGTVPLJ-ZWNOBZJWSA-N
XLogP3.03
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid
CID 67525733
[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid
CID 67439551
[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
CID 77307610
tert-butyl N-[(6S,9R)-3-[1-(tert-butylsulfinylamino)ethyl]-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamate
CID 86620137
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 59722673
(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine
CID 143218196
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 54586710
tert-butyl-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-oxopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid
CID 67441390
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 59722602
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxybutan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 11497920
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11497476
2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate
CID 11527522

Frequently Asked Questions

What is the IUPAC name of [(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid?
The IUPAC name of [(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid (CID 67438696) is [(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid.
What is the SMILES notation for [(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid?
The canonical SMILES for [(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid is O=C(O)N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3(O)CC3)cnc21.
What is the InChIKey of [(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid?
The InChIKey is YHAWKJZOGTVPLJ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C18H19F2N3O3/c19-12-3-1-2-11(15(12)20)10-4-5-13(22-17(24)25)16-21-8-14(23(16)9-10)18(26)6-7-18/h1-3,8,10,13,22,26H,4-7,9H2,(H,24,25)/t10-,13-/m1/s1.
What are the key properties of [(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid?
[(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid has a molecular weight of 363.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid is sourced from PubChem (CID 67438696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).