methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate

C20H21ClN2O3 — CID 91153753

IUPACmethyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@@H](C)CCN2c3cc(Cl)ccc3Oc3ccccc3[C@@H]12
InChIInChI=1S/C20H21ClN2O3/c1-12-9-10-23-15-11-13(21)7-8-17(15)26-16-6-4-3-5-14(16)19(23)18(12)22-20(24)25-2/h3-8,11-12,18-19H,9-10H2,1-2H3,(H,22,24)/t12-,18+,19-/m0/s1
InChIKeySEHVXUXEWIKNMW-RQUSPXKASA-N
MW372.85 g/mol
LogP4.76
Rot. Bonds1

About methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate

methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate (PubChem CID 91153753) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
PubChem CID91153753
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Namemethyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@@H](C)CCN2c3cc(Cl)ccc3Oc3ccccc3[C@@H]12
InChIInChI=1S/C20H21ClN2O3/c1-12-9-10-23-15-11-13(21)7-8-17(15)26-16-6-4-3-5-14(16)19(23)18(12)22-20(24)25-2/h3-8,11-12,18-19H,9-10H2,1-2H3,(H,22,24)/t12-,18+,19-/m0/s1
InChIKeySEHVXUXEWIKNMW-RQUSPXKASA-N
XLogP4.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate with MolForge

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Related Compounds

methyl (6R,7R)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylate
CID 68675187
chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
CID 68674076
N-[(6R,7R)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 86599857
propan-2-yl N-[(6S,7S)-18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl]carbamate
CID 68675556
propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate
CID 68675555
N-[(6S,7S)-18-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537322
N-[(6R,7S)-18-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537740
3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid
CID 19018526
2,2,2-trifluoro-N-[(7R)-17-fluoro-18-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]acetamide
CID 143649656
2-chloro-9H-xanthen-9-ol
CID 12734111
methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 59800196
8-oxa-1,17-diazapentacyclo[13.5.0.02,7.09,14.016,18]icosa-2,4,6,9,11,13-hexaene
CID 10515759

Frequently Asked Questions

What is the IUPAC name of methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?
The IUPAC name of methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate (CID 91153753) is methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate.
What is the SMILES notation for methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?
The canonical SMILES for methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate is COC(=O)N[C@@H]1[C@@H](C)CCN2c3cc(Cl)ccc3Oc3ccccc3[C@@H]12.
What is the InChIKey of methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?
The InChIKey is SEHVXUXEWIKNMW-RQUSPXKASA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-12-9-10-23-15-11-13(21)7-8-17(15)26-16-6-4-3-5-14(16)19(23)18(12)22-20(24)25-2/h3-8,11-12,18-19H,9-10H2,1-2H3,(H,22,24)/t12-,18+,19-/m0/s1.
What are the key properties of methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?
methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate has a molecular weight of 372.85 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate is sourced from PubChem (CID 91153753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).