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

C22H27F2N3O3 — CID 67441390

IUPACtert-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
SMILESCC(=O)Cc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2N(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H27F2N3O3/c1-13(28)10-15-11-25-20-18(27(21(29)30)22(2,3)4)9-8-14(12-26(15)20)16-6-5-7-17(23)19(16)24/h5-7,11,14,18H,8-10,12H2,1-4H3,(H,29,30)/t14-,18-/m1/s1
InChIKeyAAPCWUWDSFBGKR-RDTXWAMCSA-N
MW419.47 g/mol
LogP4.69
Rot. Bonds4

About 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

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 (PubChem CID 67441390) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67441390
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Nametert-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
SMILESCC(=O)Cc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2N(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H27F2N3O3/c1-13(28)10-15-11-25-20-18(27(21(29)30)22(2,3)4)9-8-14(12-26(15)20)16-6-5-7-17(23)19(16)24/h5-7,11,14,18H,8-10,12H2,1-4H3,(H,29,30)/t14-,18-/m1/s1
InChIKeyAAPCWUWDSFBGKR-RDTXWAMCSA-N
XLogP4.69
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
CID 66939064
tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid
CID 66938912
[(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
(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-amine
CID 143218196
[(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-(1-hydroxycyclopropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamic acid
CID 67438696
[(5S,6R,9R)-9-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]-tert-butylcarbamic acid
CID 67115949
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]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11497476
propan-2-yl 2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]acetate
CID 59722583
2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetaldehyde
CID 173145361
tert-butyl-[(5S,6S,9S)-6-(2,3-difluorophenyl)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-yl]carbamic acid
CID 67115872

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Cc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2N(C(=O)O)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is AAPCWUWDSFBGKR-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-13(28)10-15-11-25-20-18(27(21(29)30)22(2,3)4)9-8-14(12-26(15)20)16-6-5-7-17(23)19(16)24/h5-7,11,14,18H,8-10,12H2,1-4H3,(H,29,30)/t14-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 419.47 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67441390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).