9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate

C42H47N3O7 — CID 6608964

IUPAC9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate
SMILESO=C(N[C@H]1CCC=CC[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)C(=O)NC2(CCCC2)COC1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C42H47N3O7/c46-25-31-22-28-12-4-5-14-30(28)24-45(31)38(47)23-29-13-2-1-3-19-37(40(49)52-27-42(44-39(29)48)20-10-11-21-42)43-41(50)51-26-36-34-17-8-6-15-32(34)33-16-7-9-18-35(33)36/h1-2,4-9,12,14-18,29,31,36-37,46H,3,10-11,13,19-27H2,(H,43,50)(H,44,48)/t29-,31+,37+/m1/s1
InChIKeyJWRIPEHHSSDTEE-ABKBHMSWSA-N
MW705.85 g/mol
LogP5.56
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate

9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate (PubChem CID 6608964) has the molecular formula C42H47N3O7 and a molecular weight of 705.85 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate
PubChem CID6608964
Molecular FormulaC42H47N3O7
Molecular Weight705.85 g/mol
Exact Mass705.34
IUPAC Name9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate
SMILESO=C(N[C@H]1CCC=CC[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)C(=O)NC2(CCCC2)COC1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C42H47N3O7/c46-25-31-22-28-12-4-5-14-30(28)24-45(31)38(47)23-29-13-2-1-3-19-37(40(49)52-27-42(44-39(29)48)20-10-11-21-42)43-41(50)51-26-36-34-17-8-6-15-32(34)33-16-7-9-18-35(33)36/h1-2,4-9,12,14-18,29,31,36-37,46H,3,10-11,13,19-27H2,(H,43,50)(H,44,48)/t29-,31+,37+/m1/s1
InChIKeyJWRIPEHHSSDTEE-ABKBHMSWSA-N
XLogP5.56
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.85
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(cyclohexylmethyl)-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 4658683
9H-fluoren-9-ylmethyl N-[(3S,6R,12S)-3-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 6608826
9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,3-dimethyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 6608987
9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate
CID 6608943
6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 4066114
6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
CID 4197239
benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 6608373
benzyl (3R,6R,12S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-12-(9H-fluoren-9-ylmethoxycarbonylamino)-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate
CID 6608811
3,12-dibenzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 4610398
9H-fluoren-9-ylmethyl N-[6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-3-(naphthalen-2-ylcarbamoyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 4672972
9H-fluoren-9-ylmethyl N-[(6R,12S)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-12-yl]carbamate
CID 6608900
benzyl 13-benzyl-6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate
CID 4071449

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate (CID 6608964) is 9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate is O=C(N[C@H]1CCC=CC[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)C(=O)NC2(CCCC2)COC1=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate?
The InChIKey is JWRIPEHHSSDTEE-ABKBHMSWSA-N. The full InChI is InChI=1S/C42H47N3O7/c46-25-31-22-28-12-4-5-14-30(28)24-45(31)38(47)23-29-13-2-1-3-19-37(40(49)52-27-42(44-39(29)48)20-10-11-21-42)43-41(50)51-26-36-34-17-8-6-15-32(34)33-16-7-9-18-35(33)36/h1-2,4-9,12,14-18,29,31,36-37,46H,3,10-11,13,19-27H2,(H,43,50)(H,44,48)/t29-,31+,37+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate has a molecular weight of 705.85 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(8R,14S)-8-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-7,15-dioxo-16-oxa-6-azaspiro[4.12]heptadec-10-en-14-yl]carbamate is sourced from PubChem (CID 6608964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).