oxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate

C25H28FN5O3 — CID 146464986

IUPACoxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CCOCC4)ncc3c(N)c2F)cnc2c1NCC[C@@H]2C
InChIInChI=1S/C25H28FN5O3/c1-13-3-6-28-24-14(2)18(11-30-23(13)24)17-9-15-10-20(29-12-19(15)22(27)21(17)26)31-25(32)34-16-4-7-33-8-5-16/h9-13,16,28H,3-8,27H2,1-2H3,(H,29,31,32)/t13-/m0/s1
InChIKeyLCNRODQZSVOSDX-ZDUSSCGKSA-N
MW465.53 g/mol
LogP4.97
Rot. Bonds3

About oxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate

oxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate (PubChem CID 146464986) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is oxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate.

Molecular Properties

Compound Nameoxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate
PubChem CID146464986
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Nameoxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CCOCC4)ncc3c(N)c2F)cnc2c1NCC[C@@H]2C
InChIInChI=1S/C25H28FN5O3/c1-13-3-6-28-24-14(2)18(11-30-23(13)24)17-9-15-10-20(29-12-19(15)22(27)21(17)26)31-25(32)34-16-4-7-33-8-5-16/h9-13,16,28H,3-8,27H2,1-2H3,(H,29,31,32)/t13-/m0/s1
InChIKeyLCNRODQZSVOSDX-ZDUSSCGKSA-N
XLogP4.97
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate?
The IUPAC name of oxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate (CID 146464986) is oxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate.
What is the SMILES notation for oxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate?
The canonical SMILES for oxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4CCOCC4)ncc3c(N)c2F)cnc2c1NCC[C@@H]2C.
What is the InChIKey of oxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate?
The InChIKey is LCNRODQZSVOSDX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-13-3-6-28-24-14(2)18(11-30-23(13)24)17-9-15-10-20(29-12-19(15)22(27)21(17)26)31-25(32)34-16-4-7-33-8-5-16/h9-13,16,28H,3-8,27H2,1-2H3,(H,29,31,32)/t13-/m0/s1.
What are the key properties of oxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate?
oxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate has a molecular weight of 465.53 g/mol, XLogP of 4.97, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl N-[8-amino-6-[(8S)-4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl]-7-fluoroisoquinolin-3-yl]carbamate is sourced from PubChem (CID 146464986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).