9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate

C31H39N5O5 — CID 118858219

IUPAC9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate
SMILESCC1CN(C(C)CO)C(=O)CCCn2cc(nn2)COC1CN(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H39N5O5/c1-21-15-36(22(2)18-37)30(38)13-8-14-35-16-23(32-33-35)19-40-29(21)17-34(3)31(39)41-20-28-26-11-6-4-9-24(26)25-10-5-7-12-27(25)28/h4-7,9-12,16,21-22,28-29,37H,8,13-15,17-20H2,1-3H3
InChIKeyZCTQJFXQRNBUEY-UHFFFAOYSA-N
MW561.68 g/mol
LogP3.68
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate (PubChem CID 118858219) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate
PubChem CID118858219
Molecular FormulaC31H39N5O5
Molecular Weight561.68 g/mol
Exact Mass561.30
IUPAC Name9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate
SMILESCC1CN(C(C)CO)C(=O)CCCn2cc(nn2)COC1CN(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H39N5O5/c1-21-15-36(22(2)18-37)30(38)13-8-14-35-16-23(32-33-35)19-40-29(21)17-34(3)31(39)41-20-28-26-11-6-4-9-24(26)25-10-5-7-12-27(25)28/h4-7,9-12,16,21-22,28-29,37H,8,13-15,17-20H2,1-3H3
InChIKeyZCTQJFXQRNBUEY-UHFFFAOYSA-N
XLogP3.68
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

naphthalen-2-yl N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate
CID 44505001
N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylpyridine-4-carboxamide
CID 44504973
1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-phenylurea
CID 44505819
1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea
CID 44505866
1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea
CID 44505631
(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
CID 44505640
1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 44505604
3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea
CID 44505205
(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
CID 44505655
(8R,9S)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
CID 44505898
2-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide
CID 44504965
N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,1-dimethylindole-6-carboxamide;molecular hydrogen
CID 160914603

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate (CID 118858219) is 9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate is CC1CN(C(C)CO)C(=O)CCCn2cc(nn2)COC1CN(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate?
The InChIKey is ZCTQJFXQRNBUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-21-15-36(22(2)18-37)30(38)13-8-14-35-16-23(32-33-35)19-40-29(21)17-34(3)31(39)41-20-28-26-11-6-4-9-24(26)25-10-5-7-12-27(25)28/h4-7,9-12,16,21-22,28-29,37H,8,13-15,17-20H2,1-3H3.
What are the key properties of 9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate has a molecular weight of 561.68 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[6-(1-hydroxypropan-2-yl)-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 118858219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).