5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C23H28ClN3O4 — CID 167656126

IUPAC5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESC=C1Nc2c(Cl)cc3cc(C(=O)N[C@@H]4CCOC[C@@H]4OC)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C23H28ClN3O4/c1-13-25-20-15(24)10-14-11-17(22(28)26-16-6-9-30-12-18(16)29-2)31-21(14)19(20)23(27-13)7-4-3-5-8-23/h10-11,16,18,25,27H,1,3-9,12H2,2H3,(H,26,28)/t16-,18+/m1/s1
InChIKeyRGZCVKNLSFCIDK-AEFFLSMTSA-N
MW445.95 g/mol
LogP4.27
Rot. Bonds3

About 5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 167656126) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is 5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID167656126
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESC=C1Nc2c(Cl)cc3cc(C(=O)N[C@@H]4CCOC[C@@H]4OC)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C23H28ClN3O4/c1-13-25-20-15(24)10-14-11-17(22(28)26-16-6-9-30-12-18(16)29-2)31-21(14)19(20)23(27-13)7-4-3-5-8-23/h10-11,16,18,25,27H,1,3-9,12H2,2H3,(H,26,28)/t16-,18+/m1/s1
InChIKeyRGZCVKNLSFCIDK-AEFFLSMTSA-N
XLogP4.27
TPSA84.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 167656126) is 5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is C=C1Nc2c(Cl)cc3cc(C(=O)N[C@@H]4CCOC[C@@H]4OC)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is RGZCVKNLSFCIDK-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-13-25-20-15(24)10-14-11-17(22(28)26-16-6-9-30-12-18(16)29-2)31-21(14)19(20)23(27-13)7-4-3-5-8-23/h10-11,16,18,25,27H,1,3-9,12H2,2H3,(H,26,28)/t16-,18+/m1/s1.
What are the key properties of 5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R,4R)-3-methoxyoxan-4-yl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 167656126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).