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

C25H36F2N4O3S — CID 86620137

IUPACtert-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
SMILESCC(NS(=O)C(C)(C)C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36F2N4O3S/c1-15(30-35(33)25(5,6)7)20-13-28-22-19(29-23(32)34-24(2,3)4)12-11-16(14-31(20)22)17-9-8-10-18(26)21(17)27/h8-10,13,15-16,19,30H,11-12,14H2,1-7H3,(H,29,32)/t15?,16-,19-,35?/m1/s1
InChIKeyWEMABLVUUPHOPJ-LXWKWQKPSA-N
MW510.65 g/mol
LogP5.42
Rot. Bonds5

About 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

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 (PubChem CID 86620137) has the molecular formula C25H36F2N4O3S and a molecular weight of 510.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID86620137
Molecular FormulaC25H36F2N4O3S
Molecular Weight510.65 g/mol
Exact Mass510.25
IUPAC Nametert-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
SMILESCC(NS(=O)C(C)(C)C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C25H36F2N4O3S/c1-15(30-35(33)25(5,6)7)20-13-28-22-19(29-23(32)34-24(2,3)4)12-11-16(14-31(20)22)17-9-8-10-18(26)21(17)27/h8-10,13,15-16,19,30H,11-12,14H2,1-7H3,(H,29,32)/t15?,16-,19-,35?/m1/s1
InChIKeyWEMABLVUUPHOPJ-LXWKWQKPSA-N
XLogP5.42
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NS(=O)C(C)(C)C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WEMABLVUUPHOPJ-LXWKWQKPSA-N. The full InChI is InChI=1S/C25H36F2N4O3S/c1-15(30-35(33)25(5,6)7)20-13-28-22-19(29-23(32)34-24(2,3)4)12-11-16(14-31(20)22)17-9-8-10-18(26)21(17)27/h8-10,13,15-16,19,30H,11-12,14H2,1-7H3,(H,29,32)/t15?,16-,19-,35?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 510.65 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86620137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).