tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate

C22H20ClN3O4 — CID 11258835

IUPACtert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc2cccc3c2c1-c1cccc(Cl)c1C3=O
InChIInChI=1S/C22H20ClN3O4/c1-11(24-21(29)30-22(2,3)4)20(28)26-18-12-7-5-9-14(23)16(12)19(27)13-8-6-10-15(25-26)17(13)18/h5-11H,1-4H3,(H,24,29)/t11-/m0/s1
InChIKeyRMAOTJWHXGQUGA-NSHDSACASA-N
MW425.87 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 11258835) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate
PubChem CID11258835
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Nametert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc2cccc3c2c1-c1cccc(Cl)c1C3=O
InChIInChI=1S/C22H20ClN3O4/c1-11(24-21(29)30-22(2,3)4)20(28)26-18-12-7-5-9-14(23)16(12)19(27)13-8-6-10-15(25-26)17(13)18/h5-11H,1-4H3,(H,24,29)/t11-/m0/s1
InChIKeyRMAOTJWHXGQUGA-NSHDSACASA-N
XLogP4.45
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate (CID 11258835) is tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc2cccc3c2c1-c1cccc(Cl)c1C3=O.
What is the InChIKey of tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is RMAOTJWHXGQUGA-NSHDSACASA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-11(24-21(29)30-22(2,3)4)20(28)26-18-12-7-5-9-14(23)16(12)19(27)13-8-6-10-15(25-26)17(13)18/h5-11H,1-4H3,(H,24,29)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 425.87 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11258835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).