4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol

C20H20ClN5O4 — CID 135903386

IUPAC4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol
SMILESCCOc1cc([C@@H]2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc(Cl)c1O
InChIInChI=1S/C20H20ClN5O4/c1-2-28-16-7-10(6-11(21)17(16)27)18-24-19(22)25-20-23-12-8-14-15(9-13(12)26(18)20)30-5-3-4-29-14/h6-9,18,27H,2-5H2,1H3,(H3,22,23,24,25)/t18-/m1/s1
InChIKeyOZBQCFDWTSIEAM-GOSISDBHSA-N
MW429.86 g/mol
LogP3.24
Rot. Bonds3

About 4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol

4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol (PubChem CID 135903386) has the molecular formula C20H20ClN5O4 and a molecular weight of 429.86 g/mol. Its IUPAC name is 4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol.

Molecular Properties

Compound Name4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol
PubChem CID135903386
Molecular FormulaC20H20ClN5O4
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol
SMILESCCOc1cc([C@@H]2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc(Cl)c1O
InChIInChI=1S/C20H20ClN5O4/c1-2-28-16-7-10(6-11(21)17(16)27)18-24-19(22)25-20-23-12-8-14-15(9-13(12)26(18)20)30-5-3-4-29-14/h6-9,18,27H,2-5H2,1H3,(H3,22,23,24,25)/t18-/m1/s1
InChIKeyOZBQCFDWTSIEAM-GOSISDBHSA-N
XLogP3.24
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol with MolForge

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Related Compounds

(13R)-13-(3-chloro-5-ethoxy-4-methoxyphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135903434
5-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-3-chlorobenzene-1,2-diol
CID 135903375
5-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-3-methoxybenzene-1,2-diol
CID 135952945
4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]phenol
CID 135881917
13-(4-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135799554
4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol
CID 135952928
2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol
CID 135569989
13-[4-(trifluoromethyl)phenyl]-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135952919
13-(2,3,4-trimethoxyphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135952932
13-(2-methylphenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135952927
(13S)-13-(2,6-difluorophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135909178
(13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 136674390

Frequently Asked Questions

What is the IUPAC name of 4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol?
The IUPAC name of 4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol (CID 135903386) is 4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol.
What is the SMILES notation for 4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol?
The canonical SMILES for 4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol is CCOc1cc([C@@H]2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc(Cl)c1O.
What is the InChIKey of 4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol?
The InChIKey is OZBQCFDWTSIEAM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20ClN5O4/c1-2-28-16-7-10(6-11(21)17(16)27)18-24-19(22)25-20-23-12-8-14-15(9-13(12)26(18)20)30-5-3-4-29-14/h6-9,18,27H,2-5H2,1H3,(H3,22,23,24,25)/t18-/m1/s1.
What are the key properties of 4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol?
4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol has a molecular weight of 429.86 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol is sourced from PubChem (CID 135903386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).