2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid

C20H22ClN3O2 — CID 68676256

IUPAC2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid
SMILESCN1c2ccccc2[C@H]2[C@H](NCC(=O)O)CCCN2c2cc(Cl)ccc21
InChIInChI=1S/C20H22ClN3O2/c1-23-16-7-3-2-5-14(16)20-15(22-12-19(25)26)6-4-10-24(20)18-11-13(21)8-9-17(18)23/h2-3,5,7-9,11,15,20,22H,4,6,10,12H2,1H3,(H,25,26)/t15-,20+/m1/s1
InChIKeyFNEFSIWYAFDINR-QRWLVFNGSA-N
MW371.87 g/mol
LogP3.81
Rot. Bonds3

About 2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid

2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid (PubChem CID 68676256) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid
PubChem CID68676256
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid
SMILESCN1c2ccccc2[C@H]2[C@H](NCC(=O)O)CCCN2c2cc(Cl)ccc21
InChIInChI=1S/C20H22ClN3O2/c1-23-16-7-3-2-5-14(16)20-15(22-12-19(25)26)6-4-10-24(20)18-11-13(21)8-9-17(18)23/h2-3,5,7-9,11,15,20,22H,4,6,10,12H2,1H3,(H,25,26)/t15-,20+/m1/s1
InChIKeyFNEFSIWYAFDINR-QRWLVFNGSA-N
XLogP3.81
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid with MolForge

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Related Compounds

18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-amine
CID 70637280
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
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
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
3-benzyl-5-chloro-1-methyl-3H-indol-2-one
CID 11043888
(5R)-N-(4-chlorophenyl)-11-methyl-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40527090
5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 55010109
2-(5-cyclohexyl-4-hydroxy-1-methyl-2-oxo-5H-1,3,4-benzotriazepin-3-yl)-N-phenylacetamide
CID 68835695
methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate
CID 50794266
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide
CID 71692293
N-[(6S,7S)-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537105

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid?
The IUPAC name of 2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid (CID 68676256) is 2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid?
The canonical SMILES for 2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid is CN1c2ccccc2[C@H]2[C@H](NCC(=O)O)CCCN2c2cc(Cl)ccc21.
What is the InChIKey of 2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid?
The InChIKey is FNEFSIWYAFDINR-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-23-16-7-3-2-5-14(16)20-15(22-12-19(25)26)6-4-10-24(20)18-11-13(21)8-9-17(18)23/h2-3,5,7-9,11,15,20,22H,4,6,10,12H2,1H3,(H,25,26)/t15-,20+/m1/s1.
What are the key properties of 2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid?
2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid has a molecular weight of 371.87 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R,7S)-18-chloro-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]amino]acetic acid is sourced from PubChem (CID 68676256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).