9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate

C47H40N4O4 — CID 132517761

IUPAC9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate
SMILESCc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc2c1N1Cc3cc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc(C)c3N(C2)C1
InChIInChI=1S/C47H40N4O4/c1-28-19-32(48-46(52)54-25-42-38-15-7-3-11-34(38)35-12-4-8-16-39(35)42)21-30-23-51-27-50(44(28)30)24-31-22-33(20-29(2)45(31)51)49-47(53)55-26-43-40-17-9-5-13-36(40)37-14-6-10-18-41(37)43/h3-22,42-43H,23-27H2,1-2H3,(H,48,52)(H,49,53)
InChIKeyHYRVPSNWEZGNKU-UHFFFAOYSA-N
MW724.86 g/mol
LogP10.32
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate

9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate (PubChem CID 132517761) has the molecular formula C47H40N4O4 and a molecular weight of 724.86 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate
PubChem CID132517761
Molecular FormulaC47H40N4O4
Molecular Weight724.86 g/mol
Exact Mass724.30
IUPAC Name9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate
SMILESCc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc2c1N1Cc3cc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc(C)c3N(C2)C1
InChIInChI=1S/C47H40N4O4/c1-28-19-32(48-46(52)54-25-42-38-15-7-3-11-34(38)35-12-4-8-16-39(35)42)21-30-23-51-27-50(44(28)30)24-31-22-33(20-29(2)45(31)51)49-47(53)55-26-43-40-17-9-5-13-36(40)37-14-6-10-18-41(37)43/h3-22,42-43H,23-27H2,1-2H3,(H,48,52)(H,49,53)
InChIKeyHYRVPSNWEZGNKU-UHFFFAOYSA-N
XLogP10.32
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
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1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid
CID 131421104
9H-fluoren-9-ylmethyl N-[3-amino-5-(hydroxymethyl)phenyl]carbamate
CID 130985765
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
9H-fluoren-9-ylmethyl N-[4-(tert-butylcarbamoyl)phenyl]carbamate
CID 90337303
tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methylpyrrole-2-carboxylate
CID 134159801
9H-fluoren-9-ylmethyl N-[4-(1-aminocyclopropyl)phenyl]carbamate
CID 175653920
benzyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]carbamate
CID 141445074
9H-fluoren-9-ylmethyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]phenyl]carbamate
CID 141231011
9H-fluoren-9-ylmethyl N-[(2S)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440764
9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate
CID 66827490

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate (CID 132517761) is 9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate is Cc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc2c1N1Cc3cc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc(C)c3N(C2)C1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate?
The InChIKey is HYRVPSNWEZGNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N4O4/c1-28-19-32(48-46(52)54-25-42-38-15-7-3-11-34(38)35-12-4-8-16-39(35)42)21-30-23-51-27-50(44(28)30)24-31-22-33(20-29(2)45(31)51)49-47(53)55-26-43-40-17-9-5-13-36(40)37-14-6-10-18-41(37)43/h3-22,42-43H,23-27H2,1-2H3,(H,48,52)(H,49,53).
What are the key properties of 9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate?
9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate has a molecular weight of 724.86 g/mol, XLogP of 10.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[13-(9H-fluoren-9-ylmethoxycarbonylamino)-3,11-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]carbamate is sourced from PubChem (CID 132517761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).