[(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

C19H23F2N3O3 — CID 67525733

IUPAC[(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
SMILESCOC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)O
InChIInChI=1S/C19H23F2N3O3/c1-19(2,27-3)15-9-22-17-14(23-18(25)26)8-7-11(10-24(15)17)12-5-4-6-13(20)16(12)21/h4-6,9,11,14,23H,7-8,10H2,1-3H3,(H,25,26)/t11-,14-/m1/s1
InChIKeyZFZWIQYVOHQIRC-BXUZGUMPSA-N
MW379.41 g/mol
LogP3.93
Rot. Bonds4

About [(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

[(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 (PubChem CID 67525733) has the molecular formula C19H23F2N3O3 and a molecular weight of 379.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67525733
Molecular FormulaC19H23F2N3O3
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name[(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
SMILESCOC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)O
InChIInChI=1S/C19H23F2N3O3/c1-19(2,27-3)15-9-22-17-14(23-18(25)26)8-7-11(10-24(15)17)12-5-4-6-13(20)16(12)21/h4-6,9,11,14,23H,7-8,10H2,1-3H3,(H,25,26)/t11-,14-/m1/s1
InChIKeyZFZWIQYVOHQIRC-BXUZGUMPSA-N
XLogP3.93
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)O.
What is the InChIKey of [(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?
The InChIKey is ZFZWIQYVOHQIRC-BXUZGUMPSA-N. The full InChI is InChI=1S/C19H23F2N3O3/c1-19(2,27-3)15-9-22-17-14(23-18(25)26)8-7-11(10-24(15)17)12-5-4-6-13(20)16(12)21/h4-6,9,11,14,23H,7-8,10H2,1-3H3,(H,25,26)/t11-,14-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 379.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 67525733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).