benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate

C25H22N2O4 — CID 102213252

IUPACbenzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate
SMILESCc1ccc2c(c1)[C@@H]1[C@@H](CNC(=O)OCc3ccccc3)C(=O)N1c1ccccc1O2
InChIInChI=1S/C25H22N2O4/c1-16-11-12-21-18(13-16)23-19(14-26-25(29)30-15-17-7-3-2-4-8-17)24(28)27(23)20-9-5-6-10-22(20)31-21/h2-13,19,23H,14-15H2,1H3,(H,26,29)/t19-,23-/m1/s1
InChIKeyFNMVSLPVDREXSU-AUSIDOKSSA-N
MW414.46 g/mol
LogP4.73
Rot. Bonds4

About benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate

benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate (PubChem CID 102213252) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate
PubChem CID102213252
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Namebenzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate
SMILESCc1ccc2c(c1)[C@@H]1[C@@H](CNC(=O)OCc3ccccc3)C(=O)N1c1ccccc1O2
InChIInChI=1S/C25H22N2O4/c1-16-11-12-21-18(13-16)23-19(14-26-25(29)30-15-17-7-3-2-4-8-17)24(28)27(23)20-9-5-6-10-22(20)31-21/h2-13,19,23H,14-15H2,1H3,(H,26,29)/t19-,23-/m1/s1
InChIKeyFNMVSLPVDREXSU-AUSIDOKSSA-N
XLogP4.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate (CID 102213252) is benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate is Cc1ccc2c(c1)[C@@H]1[C@@H](CNC(=O)OCc3ccccc3)C(=O)N1c1ccccc1O2.
What is the InChIKey of benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate?
The InChIKey is FNMVSLPVDREXSU-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16-11-12-21-18(13-16)23-19(14-26-25(29)30-15-17-7-3-2-4-8-17)24(28)27(23)20-9-5-6-10-22(20)31-21/h2-13,19,23H,14-15H2,1H3,(H,26,29)/t19-,23-/m1/s1.
What are the key properties of benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate?
benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate has a molecular weight of 414.46 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(4R,5S)-8-methyl-3-oxo-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-4-yl]methyl]carbamate is sourced from PubChem (CID 102213252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).