tert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate

C25H27FN2O5 — CID 174002398

IUPACtert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C[C@@]12CC1Oc1c2cc(C(O)(CO)C2CC2)nc1-c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O5/c1-23(2,3)33-22(30)27-12-24-11-19(24)32-21-17(24)10-18(25(31,13-29)15-6-7-15)28-20(21)14-4-8-16(26)9-5-14/h4-5,8-10,12,15,19,29,31H,6-7,11,13H2,1-3H3/t19?,24-,25?/m1/s1
InChIKeyPRLLVZQZAQSQQU-ISISGCMPSA-N
MW454.50 g/mol
LogP3.89
Rot. Bonds5

About tert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate

tert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate (PubChem CID 174002398) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate
PubChem CID174002398
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Nametert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C[C@@]12CC1Oc1c2cc(C(O)(CO)C2CC2)nc1-c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O5/c1-23(2,3)33-22(30)27-12-24-11-19(24)32-21-17(24)10-18(25(31,13-29)15-6-7-15)28-20(21)14-4-8-16(26)9-5-14/h4-5,8-10,12,15,19,29,31H,6-7,11,13H2,1-3H3/t19?,24-,25?/m1/s1
InChIKeyPRLLVZQZAQSQQU-ISISGCMPSA-N
XLogP3.89
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate with MolForge

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Related Compounds

[3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate
CID 170378239
tert-butyl N-[2-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]carbamate
CID 174075842
2-[6-(2-amino-1-cyclopropyl-2,2-dideuterio-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
CID 166519722
(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid
CID 156872655
(4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropanoyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(7-methoxy-2-methylindazol-5-yl)butan-1-one
CID 167626501
N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 167023976
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3,4-dicyclopropyloxybenzamide
CID 165436687
N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
CID 166680706
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-methoxy-1,3-benzoxazole-6-carboxamide
CID 166688108
(3R)-5-[(1R)-1-cyclopropyl-4-(3-cyclopropyl-8-methoxyquinolin-6-yl)-1-hydroxy-4-oxobutyl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167555517
tert-butyl N-[(3R)-5-(1-cyclopropylethenyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]carbamate
CID 164740642
(3R)-5-[(1R)-4-(8-chloroquinolin-6-yl)-1-cyclopropyl-1-hydroxy-4-oxobutyl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167621611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate (CID 174002398) is tert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate is CC(C)(C)OC(=O)N=C[C@@]12CC1Oc1c2cc(C(O)(CO)C2CC2)nc1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate?
The InChIKey is PRLLVZQZAQSQQU-ISISGCMPSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-23(2,3)33-22(30)27-12-24-11-19(24)32-21-17(24)10-18(25(31,13-29)15-6-7-15)28-20(21)14-4-8-16(26)9-5-14/h4-5,8-10,12,15,19,29,31H,6-7,11,13H2,1-3H3/t19?,24-,25?/m1/s1.
What are the key properties of tert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate?
tert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate has a molecular weight of 454.50 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-9-(1-cyclopropyl-1,2-dihydroxyethyl)-7-(4-fluorophenyl)-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-2-yl]methylidene]carbamate is sourced from PubChem (CID 174002398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).