3-[(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]chromen-4-one

C21H17N5O4 — CID 136820375

IUPAC3-[(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]chromen-4-one
SMILESNC1=N[C@@H](c2coc3ccccc3c2=O)n2c(nc3cc4c(cc32)OCCCO4)N1
InChIInChI=1S/C21H17N5O4/c22-20-24-19(12-10-30-15-5-2-1-4-11(15)18(12)27)26-14-9-17-16(28-6-3-7-29-17)8-13(14)23-21(26)25-20/h1-2,4-5,8-10,19H,3,6-7H2,(H3,22,23,24,25)/t19-/m1/s1
InChIKeyBUPUHCIDMDTPHH-LJQANCHMSA-N
MW403.40 g/mol
LogP2.59
Rot. Bonds1

About 3-[(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]chromen-4-one

3-[(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]chromen-4-one (PubChem CID 136820375) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 3-[(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]chromen-4-one.

Molecular Properties

Compound Name3-[(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]chromen-4-one
PubChem CID136820375
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name3-[(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]chromen-4-one
SMILESNC1=N[C@@H](c2coc3ccccc3c2=O)n2c(nc3cc4c(cc32)OCCCO4)N1
InChIInChI=1S/C21H17N5O4/c22-20-24-19(12-10-30-15-5-2-1-4-11(15)18(12)27)26-14-9-17-16(28-6-3-7-29-17)8-13(14)23-21(26)25-20/h1-2,4-5,8-10,19H,3,6-7H2,(H3,22,23,24,25)/t19-/m1/s1
InChIKeyBUPUHCIDMDTPHH-LJQANCHMSA-N
XLogP2.59
TPSA116.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(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]chromen-4-one with MolForge

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Related Compounds

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
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
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-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-[(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
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
(13S)-13-[2-(difluoromethoxy)-3-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 135903399
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-(4-methyl-3-nitrophenyl)-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 135952943
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

Frequently Asked Questions

What is the IUPAC name of 3-[(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]chromen-4-one?
The IUPAC name of 3-[(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]chromen-4-one (CID 136820375) is 3-[(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]chromen-4-one.
What is the SMILES notation for 3-[(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]chromen-4-one?
The canonical SMILES for 3-[(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]chromen-4-one is NC1=N[C@@H](c2coc3ccccc3c2=O)n2c(nc3cc4c(cc32)OCCCO4)N1.
What is the InChIKey of 3-[(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]chromen-4-one?
The InChIKey is BUPUHCIDMDTPHH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17N5O4/c22-20-24-19(12-10-30-15-5-2-1-4-11(15)18(12)27)26-14-9-17-16(28-6-3-7-29-17)8-13(14)23-21(26)25-20/h1-2,4-5,8-10,19H,3,6-7H2,(H3,22,23,24,25)/t19-/m1/s1.
What are the key properties of 3-[(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]chromen-4-one?
3-[(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]chromen-4-one has a molecular weight of 403.40 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]chromen-4-one is sourced from PubChem (CID 136820375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).