butyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate

C31H34F2N2O2 — CID 58452976

IUPACbutyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
SMILESCCCCOC(=O)Nc1cc2c3c(c1)[C@](C)(c1ccc(F)cc1)CCN3CC[C@@]2(C)c1ccc(F)cc1
InChIInChI=1S/C31H34F2N2O2/c1-4-5-18-37-29(36)34-25-19-26-28-27(20-25)31(3,22-8-12-24(33)13-9-22)15-17-35(28)16-14-30(26,2)21-6-10-23(32)11-7-21/h6-13,19-20H,4-5,14-18H2,1-3H3,(H,34,36)/t30-,31-/m0/s1
InChIKeyBXRWLXMDZKAZJO-CONSDPRKSA-N
MW504.62 g/mol
LogP7.54
Rot. Bonds6

About butyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate

butyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate (PubChem CID 58452976) has the molecular formula C31H34F2N2O2 and a molecular weight of 504.62 g/mol. Its IUPAC name is butyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
PubChem CID58452976
Molecular FormulaC31H34F2N2O2
Molecular Weight504.62 g/mol
Exact Mass504.26
IUPAC Namebutyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
SMILESCCCCOC(=O)Nc1cc2c3c(c1)[C@](C)(c1ccc(F)cc1)CCN3CC[C@@]2(C)c1ccc(F)cc1
InChIInChI=1S/C31H34F2N2O2/c1-4-5-18-37-29(36)34-25-19-26-28-27(20-25)31(3,22-8-12-24(33)13-9-22)15-17-35(28)16-14-30(26,2)21-6-10-23(32)11-7-21/h6-13,19-20H,4-5,14-18H2,1-3H3,(H,34,36)/t30-,31-/m0/s1
InChIKeyBXRWLXMDZKAZJO-CONSDPRKSA-N
XLogP7.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate with MolForge

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Related Compounds

butyl 1-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 112725171
fluorobenzene;S-propyl N-[4-(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamothioate
CID 143892539
methyl N-(4,10-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)carbamate
CID 143892551
butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
CID 58452983
pentyl N-(3,4,5-trifluorophenyl)carbamate
CID 91118977
butyl N-(3-amino-4-fluorophenyl)carbamate
CID 150760184
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
butyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;butyl N-[(4S,10S)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;4-chlorobutyl N-[(4S,10S)-4-(4-fluorophenyl)-10-(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate;methyl N-[(4S,10R)-4,10-bis(3-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
CID 90853715
butyl N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)carbamate
CID 130317864
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
3-(butoxycarbonylamino)benzoic acid
CID 70253445
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911

Frequently Asked Questions

What is the IUPAC name of butyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
The IUPAC name of butyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate (CID 58452976) is butyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate.
What is the SMILES notation for butyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
The canonical SMILES for butyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate is CCCCOC(=O)Nc1cc2c3c(c1)[C@](C)(c1ccc(F)cc1)CCN3CC[C@@]2(C)c1ccc(F)cc1.
What is the InChIKey of butyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
The InChIKey is BXRWLXMDZKAZJO-CONSDPRKSA-N. The full InChI is InChI=1S/C31H34F2N2O2/c1-4-5-18-37-29(36)34-25-19-26-28-27(20-25)31(3,22-8-12-24(33)13-9-22)15-17-35(28)16-14-30(26,2)21-6-10-23(32)11-7-21/h6-13,19-20H,4-5,14-18H2,1-3H3,(H,34,36)/t30-,31-/m0/s1.
What are the key properties of butyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
butyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate has a molecular weight of 504.62 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(4S,10S)-4,10-bis(4-fluorophenyl)-4,10-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate is sourced from PubChem (CID 58452976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).